QCVariables by Alpha¶

(Q) CORRECTION ENERGY¶: The coupled-cluster perturbative quadruples correction. units: [Eh]

(T) CORRECTION ENERGY¶: The coupled-cluster perturbative triples correction. units: [Eh]

A-(T) CORRECTION ENERGY¶: The coupled-cluster asymmetric perturbative triples correction. Identical to the “(AT)” and the “Lambda-CCSD(T)” correction. units: [Eh]

A-CCSD(T) CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and asymmetric perturbative triples excitations. Also known as Lambda-CCSD(T) or CCSD(AT). level of theory. units: [Eh]

A-CCSD(T) TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and asymmetric perturbative triples excitations. Also known as Lambda-CCSD(T) or CCSD(AT). level of theory. units: [Eh]

A-CCSD(T) TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and asymmetric perturbative triples excitations. Also known as Lambda-CCSD(T) or CCSD(AT). level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

A-CCSD(T) TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and asymmetric perturbative triples excitations. Also known as Lambda-CCSD(T) or CCSD(AT). level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

B(T) CORRECTION ENERGY¶: The Brueckner coupled-cluster perturbative triples correction. units: [Eh]

B2GPPLYP DIPOLE¶: The total dipole for the B2GPPLYP level of theory. units: [e a0] dimension: [(3,)]

B2GPPLYP DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional B2GPPLYP. units: [Eh]

B2GPPLYP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method B2GPPLYP, without any dispersion correction. units: [Eh]

B2GPPLYP QUADRUPOLE¶: The total quadrupole for the B2GPPLYP level of theory. units: [e a0^2] dimension: [(3,3)]

B2GPPLYP TOTAL ENERGY¶: The total electronic energy for the B2GPPLYP level of theory. units: [Eh]

B2PLYP DIPOLE¶: The total dipole for the B2PLYP level of theory. units: [e a0] dimension: [(3,)]

B2PLYP DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional B2PLYP. units: [Eh]

B2PLYP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method B2PLYP, without any dispersion correction. units: [Eh]

B2PLYP QUADRUPOLE¶: The total quadrupole for the B2PLYP level of theory. units: [e a0^2] dimension: [(3,3)]

B2PLYP TOTAL ENERGY¶: The total electronic energy for the B2PLYP level of theory. units: [Eh]

B2PLYP-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh]

B2PLYP-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B2PLYP-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b2plyp, with dispersion correction. units: [Eh]

B2PLYP-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh]

B2PLYP-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B2PLYP-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b2plyp, with dispersion correction. units: [Eh]

B2PLYP-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh]

B2PLYP-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B2PLYP-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b2plyp, with dispersion correction. units: [Eh]

B2PLYP-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh]

B2PLYP-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B2PLYP-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b2plyp, with dispersion correction. units: [Eh]

B2PLYP-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh]

B2PLYP-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b2plyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B2PLYP-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b2plyp, with dispersion correction. units: [Eh]

B3LYP DIPOLE¶: The total dipole for the B3LYP level of theory. units: [e a0] dimension: [(3,)]

B3LYP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method B3LYP, without any dispersion correction. units: [Eh]

B3LYP QUADRUPOLE¶: The total quadrupole for the B3LYP level of theory. units: [e a0^2] dimension: [(3,3)]

B3LYP TOTAL ENERGY¶: The total electronic energy for the B3LYP level of theory. units: [Eh]

B3LYP TOTAL GRADIENT¶: The total electronic gradient for the B3LYP DFT level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

B3LYP-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh]

B3LYP-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp, with dispersion correction. units: [Eh]

B3LYP-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh]

B3LYP-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp, with dispersion correction. units: [Eh]

B3LYP-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh]

B3LYP-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp, with dispersion correction. units: [Eh]

B3LYP-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh]

B3LYP-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp, with dispersion correction. units: [Eh]

B3LYP-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh]

B3LYP-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp, with dispersion correction. units: [Eh]

B3LYP5 DIPOLE¶: The total dipole for the B3LYP5 level of theory. units: [e a0] dimension: [(3,)]

B3LYP5 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method B3LYP5, without any dispersion correction. units: [Eh]

B3LYP5 QUADRUPOLE¶: The total quadrupole for the B3LYP5 level of theory. units: [e a0^2] dimension: [(3,3)]

B3LYP5 TOTAL ENERGY¶: The total electronic energy for the B3LYP5 level of theory. units: [Eh]

B3LYP5 TOTAL GRADIENT¶: The total electronic gradient for the B3LYP5 DFT level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

B3LYP5-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh]

B3LYP5-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP5-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp5, with dispersion correction. units: [Eh]

B3LYP5-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh]

B3LYP5-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP5-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp5, with dispersion correction. units: [Eh]

B3LYP5-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh]

B3LYP5-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP5-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp5, with dispersion correction. units: [Eh]

B3LYP5-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh]

B3LYP5-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP5-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp5, with dispersion correction. units: [Eh]

B3LYP5-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh]

B3LYP5-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b3lyp5 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B3LYP5-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b3lyp5, with dispersion correction. units: [Eh]

B86BPBE DIPOLE¶: The total dipole for the B86BPBE level of theory. units: [e a0] dimension: [(3,)]

B86BPBE FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method B86BPBE, without any dispersion correction. units: [Eh]

B86BPBE QUADRUPOLE¶: The total quadrupole for the B86BPBE level of theory. units: [e a0^2] dimension: [(3,3)]

B86BPBE TOTAL ENERGY¶: The total electronic energy for the B86BPBE level of theory. units: [Eh]

B97-0 FUNCTIONAL TOTAL ENERGY¶: functional energy for original hybrid B97-0 w/o disp correction ORPHAN units: [Eh]

B97-0 TOTAL ENERGY¶: functional energy for original hybrid B97-0 w/o disp correction ORPHAN units: [Eh]

B97-D FUNCTIONAL TOTAL ENERGY¶: functional energy for B97-D w/o disp correction ORPHAN units: [Eh]

B97-D TOTAL ENERGY¶: functional energy for B97-D w/ disp correction ORPHAN units: [Eh]

B97-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh]

B97-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B97-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b97, with dispersion correction. units: [Eh]

B97-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh]

B97-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B97-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b97, with dispersion correction. units: [Eh]

B97-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh]

B97-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B97-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b97, with dispersion correction. units: [Eh]

B97-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh]

B97-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B97-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b97, with dispersion correction. units: [Eh]

B97-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh]

B97-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional b97 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

B97-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method b97, with dispersion correction. units: [Eh]

BCCD CORRELATION ENERGY¶: The correlation energy for the Brueckner coupled cluster doubles level of theory. units: [Eh]

BCCD TOTAL ENERGY¶: The total electronic energy for the Brueckner coupled cluster doubles level of theory. units: [Eh]

BCCD(T) CORRELATION ENERGY¶: The correlation energy for the Brueckner coupled cluster doubles with perturbative triples level of theory. units: [Eh]

BCCD(T) TOTAL ENERGY¶: The total electronic energy for the Brueckner coupled cluster doubles with perturbative triples level of theory. units: [Eh]

BLYP DIPOLE¶: The total dipole for the BLYP level of theory. units: [e a0] dimension: [(3,)]

BLYP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method BLYP, without any dispersion correction. units: [Eh]

BLYP QUADRUPOLE¶: The total quadrupole for the BLYP level of theory. units: [e a0^2] dimension: [(3,3)]

BLYP TOTAL ENERGY¶: The total electronic energy for the BLYP level of theory. units: [Eh]

BLYP-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh]

BLYP-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BLYP-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method blyp, with dispersion correction. units: [Eh]

BLYP-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh]

BLYP-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BLYP-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method blyp, with dispersion correction. units: [Eh]

BLYP-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh]

BLYP-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BLYP-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method blyp, with dispersion correction. units: [Eh]

BLYP-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh]

BLYP-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BLYP-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method blyp, with dispersion correction. units: [Eh]

BLYP-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh]

BLYP-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional blyp when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BLYP-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method blyp, with dispersion correction. units: [Eh]

BOP DIPOLE¶: The total dipole for the BOP level of theory. units: [e a0] dimension: [(3,)]

BOP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method BOP, without any dispersion correction. units: [Eh]

BOP QUADRUPOLE¶: The total quadrupole for the BOP level of theory. units: [e a0^2] dimension: [(3,3)]

BOP TOTAL ENERGY¶: The total electronic energy for the BOP level of theory. units: [Eh]

BP86 DIPOLE¶: The total dipole for the BP86 level of theory. units: [e a0] dimension: [(3,)]

BP86 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method BP86, without any dispersion correction. units: [Eh]

BP86 QUADRUPOLE¶: The total quadrupole for the BP86 level of theory. units: [e a0^2] dimension: [(3,3)]

BP86 TOTAL ENERGY¶: The total electronic energy for the BP86 level of theory. units: [Eh]

BP86-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh]

BP86-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BP86-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method bp86, with dispersion correction. units: [Eh]

BP86-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh]

BP86-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BP86-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method bp86, with dispersion correction. units: [Eh]

BP86-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh]

BP86-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BP86-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method bp86, with dispersion correction. units: [Eh]

BP86-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh]

BP86-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BP86-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method bp86, with dispersion correction. units: [Eh]

BP86-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh]

BP86-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional bp86 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

BP86-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method bp86, with dispersion correction. units: [Eh]

CAM-B3LYP DIPOLE¶: The total dipole for the CAM-B3LYP level of theory. units: [e a0] dimension: [(3,)]

CAM-B3LYP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method CAM-B3LYP, without any dispersion correction. units: [Eh]

CAM-B3LYP QUADRUPOLE¶: The total quadrupole for the CAM-B3LYP level of theory. units: [e a0^2] dimension: [(3,3)]

CAM-B3LYP TOTAL ENERGY¶: The total electronic energy for the CAM-B3LYP level of theory. units: [Eh]

CBS CORRELATION ENERGY¶: The correlation correction energy for the compound method requested through cbs(). units: [Eh]

CBS REFERENCE ENERGY¶: The reference total energy for the compound method requested through cbs(). units: [Eh]

CBS TOTAL ENERGY¶: The total electronic energy for the compound method requested through cbs(). units: [Eh]

CC D1 DIAGNOSTIC¶: Diagnostic of multireference character. units: []

CC D2 DIAGNOSTIC¶: Diagnostic of multireference character. units: []

CC DIPOLE¶: The total dipole for the CC level of theory and root n (number starts at GS = 0). units: [e a0] dimension: [(3,)]

CC NEW D1 DIAGNOSTIC¶: Diagnostic of multireference character. units: []

CC QUADRUPOLE¶: The total quadrupole for the CC level of theory and root n (number starts at GS = 0). units: [e a0^2] dimension: [(3,3)]

CC T1 DIAGNOSTIC¶: Diagnostic of multireference character. units: []

CC2 CORRELATION ENERGY¶: The correlation energy for the coupled cluster 2nd-order approximation level of theory. units: [Eh]

CC2 DOUBLES ENERGY¶: The doubles portion of the CC2 correlation energy including same-spin and opposite-spin correlations. units: [Eh]

CC2 OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CC2 correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CC2 SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CC2 correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CC2 SINGLES ENERGY¶: The singles portion of the CC2 correlation energy. Zero except in ROHF. units: [Eh]

CC2 TOTAL ENERGY¶: The total electronic energy for the coupled cluster 2nd-order approximation level of theory. units: [Eh]

CC2 TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster 2nd-order approximation level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CC2 TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster 2nd-order approximation level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CC3 CORRELATION ENERGY¶: The correlation energy for the coupled cluster 3rd-order approximation level of theory. units: [Eh]

CC3 DOUBLES ENERGY¶: The doubles portion of the CC3 correlation energy including same-spin and opposite-spin correlations. units: [Eh]

CC3 OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CC3 correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CC3 SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CC3 correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CC3 SINGLES ENERGY¶: The singles portion of the CC3 correlation energy. Zero except in ROHF. units: [Eh]

CC3 TOTAL ENERGY¶: The total electronic energy for the coupled cluster 3rd-order approximation level of theory. units: [Eh]

CCD CORRELATION ENERGY¶: The correlation energy component for the coupled cluster doubles level of theory. units: [Eh]

CCD DOUBLES ENERGY¶: The doubles portion of the CCD correlation energy including same-spin and opposite-spin correlations. units: [Eh]

CCD OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCD correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CCD SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCD correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CCD SINGLES ENERGY¶: The singles portion of the CCD correlation energy. Zero except in ROHF. units: [Eh]

CCD TOTAL ENERGY¶: The total electronic energy for the coupled cluster doubles level of theory. units: [Eh]

CCD TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster doubles level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCD TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster doubles level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSD CORRELATION ENERGY¶

The correlation energy component for the coupled cluster singles and doubles level of theory. .. qcvar:: CCSD CORRELATION ENERGY The CCSD correlation energy for the requested DFT method, \(E_{\text{CCSDcorl}}\) in Eq. (1).

\begin{align*} E_{\text{CCSDcorl}} & = E_{\text{S}} + E_{\text{SS}} + E_{\text{OS}} \\ & = E_{\text{S}} + E_{\text{D}} \end{align*}

units: [Eh]

CCSD DBOC ENERGY¶: A correction to the Born-Oppenheimer Approximation, calculated at the coupled cluster singles and doubles level of theory. units: [Eh]

CCSD DIPOLE¶: The total dipole for the CCSD level of theory and root n (number starts at GS = 0). units: [e a0] dimension: [(3,)]

CCSD DIPOLE GRADIENT¶: The derivative of the CCSD level of theory with respect to nuclear perturbations as a degree-of-freedom by dipole component array. units: [Eh a0/u] dimension: [(3 * {nat}, 3)]

CCSD DOUBLES ENERGY¶: The doubles portion of the CCSD correlation energy including same-spin and opposite-spin correlations. \(E_{\text{D}}\) in Eq. (1). units: [Eh]

CCSD ITERATIONS¶: The number of iterations in the CCSD set. units: []

CCSD OPPOSITE-SPIN CORRELATION ENERGY¶: # The unscaled portion of the CCSD correlation energy # from opposite-spin or singlet doubles correlations. # \(E_{\text{OS}}\) in Eq. (1). units: [Eh]

CCSD QUADRUPOLE¶: The total quadrupole for the {mtd} level of theory and root n (number starts at GS = 0). units: [e a0^2] dimension: [(3,3)]

CCSD SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCSD correlation energy # from same-spin or triplet doubles correlations. # canonical_corl(os_scale=1, ss_scale=1) = singles + os_scale * (tot_corl - ss_corl) + ss_scale * ss_corl # \(E_{\text{SS}}\) in Eq. (1). units: [Eh]

CCSD SINGLES ENERGY¶: The singles portion of the CCSD correlation energy. Zero except in ROHF. \(E_{\text{S}}\) in Eq. (1). units: [Eh]

CCSD TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles and doubles level of theory. units: [Eh]

CCSD TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles and doubles level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSD TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles and doubles level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSD(T) CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and perturbative triples excitations. level of theory. units: [Eh]

CCSD(T) DIPOLE¶: The total dipole for the CCSD(T) level of theory and root n (number starts at GS = 0). units: [e a0] dimension: [(3,)]

CCSD(T) DIPOLE GRADIENT¶: The derivative of the CCSD(T) level of theory with respect to nuclear perturbations as a degree-of-freedom by dipole component array. units: [Eh a0/u] dimension: [(3 * {nat}, 3)]

CCSD(T) QUADRUPOLE¶: The total quadrupole for the {mtd} level of theory and root n (number starts at GS = 0). units: [e a0^2] dimension: [(3,3)]

CCSD(T) TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and perturbative triples excitations. level of theory. units: [Eh]

CCSD(T) TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and perturbative triples excitations. level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSD(T) TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and perturbative triples excitations. level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSD+T(CCSD) CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles and doubles with triples evaluated at converged CCSD amplitudes level of theory. units: [Eh]

CCSD+T(CCSD) TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles and doubles with triples evaluated at converged CCSD amplitudes level of theory. units: [Eh]

CCSDT (PBE) CORRELATION ENERGY¶

The correlation energy component for the coupled cluster singles, doubles, and triples level of theory. .. qcvar:: CCSDT CORRELATION ENERGY The CCSDT correlation energy for the requested DFT method, \(E_{\text{CCSDTcorl}}\) in Eq. (2).

\begin{align*} E_{\text{CCSDTcorl}} & = E_{\text{S}} + E_{\text{SS}} + E_{\text{OS}} \\ & = E_{\text{S}} + E_{\text{D}} \end{align*}

units: [Eh]

CCSDT (PBE) TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and triples level of theory. units: [Eh]

CCSDT CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and triples excitations level of theory. units: [Eh]

CCSDT DOUBLES ENERGY¶: The doubles portion of the CCSDT correlation energy including same-spin and opposite-spin correlations. units: [Eh]

CCSDT OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCSDT correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CCSDT SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCSDT correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CCSDT SINGLES ENERGY¶: The singles portion of the CCSDT correlation energy. Zero except in ROHF. units: [Eh]

CCSDT TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and triples excitations level of theory. units: [Eh]

CCSDT TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and triples excitations level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and triples excitations level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSDT(Q) CORRELATION ENERGY¶: The correlation energy component for the coupled cluster singles and doubles and triples plus perturbative quadruples level of theory. units: [Eh]

CCSDT(Q) TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles doubles triples plus perturbative quadruples level of theory. units: [Eh]

CCSDT(Q) TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and triples, plus perturbative quadruples level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT-1A CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and triples excitations at approximation 1a level of theory. units: [Eh]

CCSDT-1A TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and triples excitations at approximation 1a level of theory. units: [Eh]

CCSDT-1A TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and triples excitations at approximation 1a level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT-1A TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and triples excitations at approximation 1a level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSDT-1B CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and triples excitations at approximation 1b level of theory. units: [Eh]

CCSDT-1B TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and triples excitations at approximation 1b level of theory. units: [Eh]

CCSDT-1B TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and triples excitations at approximation 1b level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT-1B TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and triples excitations at approximation 1b level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSDT-2 CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and triples excitations at approximation 2 level of theory. units: [Eh]

CCSDT-2 TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and triples excitations at approximation 2 level of theory. units: [Eh]

CCSDT-2 TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and triples excitations at approximation 2 level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT-2 TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and triples excitations at approximation 2 level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSDT-3 CORRELATION ENERGY¶: The correlation energy for the coupled cluster singles, doubles, and triples excitations at approximation 3 level of theory. units: [Eh]

CCSDT-3 TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, and triples excitations at approximation 3 level of theory. units: [Eh]

CCSDT-3 TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, and triples excitations at approximation 3 level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT-3 TOTAL HESSIAN¶: The total electronic Hessian for the coupled cluster singles, doubles, and triples excitations at approximation 3 level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CCSDTQ CORRELATION ENERGY¶

The correlation energy component for the coupled cluster singles, doubles, triples, and quadruples level of theory. .. qcvar:: CCSDTQ CORRELATION ENERGY The CCSDTQ correlation energy for the requested DFT method, \(E_{\text{CCSDTQcorl}}\) in Eq. (3).

\begin{align*} E_{\text{CCSDTQcorl}} & = E_{\text{S}} + E_{\text{SS}} + E_{\text{OS}} \\ & = E_{\text{S}} + E_{\text{D}} \end{align*}

units: [Eh]

CCSDTQ DOUBLES ENERGY¶: The doubles portion of the CCSDTQ correlation energy including same-spin and opposite-spin correlations. \(E_{\text{D}}\) in Eq. (3). units: [Eh]

CCSDTQ OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCSDTQ correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CCSDTQ SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CCSDTQ correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CCSDTQ SINGLES ENERGY¶: The singles portion of the CCSDTQ correlation energy. Zero except in ROHF. \(E_{\text{S}}\) in Eq. (3). units: [Eh]

CCSDTQ TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles, doubles, triples, and quadruples level of theory. .. qcvar:: CCSDTQ TOTAL ENERGY units: [Eh]

CCSDTQ TOTAL GRADIENT¶: The total electronic gradient for the coupled cluster singles, doubles, triples, and quadruples level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

CCSDT[Q] CORRELATION ENERGY¶: The correlation energy component for the coupled cluster singles and doubles and triples plus bracket perturbative quadruples level of theory. units: [Eh]

CCSDT[Q] TOTAL ENERGY¶: The total electronic energy for the coupled cluster singles doubles triples plus bracket perturbative quadruples level of theory. units: [Eh]

CEPA(0) CORRELATION ENERGY¶: The correlation energy for the coupled electron pair approximation, variant 0 level of theory. units: [Eh]

CEPA(0) DOUBLES ENERGY¶: The doubles portion of the CEPA(0) correlation energy including same-spin and opposite-spin correlations. units: [Eh]

CEPA(0) OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CEPA(0) correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CEPA(0) SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CEPA(0) correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CEPA(0) SINGLES ENERGY¶: The singles portion of the CEPA(0) correlation energy. Zero except in ROHF. units: [Eh]

CEPA(0) TOTAL ENERGY¶: The total electronic energy for the coupled electron pair approximation, variant 0 level of theory. units: [Eh]

CI CORRELATION ENERGY¶: The correlation energy component [H] for the requested configuration interaction level of theory and root. units: [Eh]

CI ROOT 0 CORRELATION ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 0 TOTAL ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 1 CORRELATION ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 1 TOTAL ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 2 CORRELATION ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 2 TOTAL ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 3 CORRELATION ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI ROOT 3 TOTAL ENERGY¶: The total electronic energy [H] and correlation energy component [H] for the requested configuration interaction level of theory and root n (numbering starts at 0). units: [Eh]

CI TOTAL ENERGY¶: The total electronic energy [H] for the requested configuration interaction level of theory and root. units: [Eh]

CISD CORRELATION ENERGY¶: The correlation energy for the configuration interaction with singles and doubles level of theory. units: [Eh]

CISD DOUBLES ENERGY¶: The doubles portion of the CISD correlation energy including same-spin and opposite-spin correlations. units: [Eh]

CISD OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the CISD correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

CISD SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the CISD correlation energy from same-spin or triplet doubles correlations. units: [Eh]

CISD SINGLES ENERGY¶: The singles portion of the CISD correlation energy. Zero except in ROHF. units: [Eh]

CISD TOTAL ENERGY¶: The total electronic energy for the configuration interaction with singles and doubles level of theory. units: [Eh]

CISDT CORRELATION ENERGY¶: The correlation energy for a configuration interaction with singles, doubles, and triples calculation. units: [Eh]

CISDT TOTAL ENERGY¶: The total energy for a configuration interaction with singles, doubles, and triples calculation. units: [Eh]

CISDTQ CORRELATION ENERGY¶: The correlation energy for a configuration interaction with singles, doubles, triples, and quadruples calculation. units: [Eh]

CISDTQ TOTAL ENERGY¶: The total energy for a configuration interaction with singles, doubles, triples, and quadruples calculation. units: [Eh]

CR-CC(2,3) CORRELATION ENERGY¶: The correlation energy for. units: [Eh]

CR-CC(2,3) TOTAL ENERGY¶: The total energy for. units: [Eh]

CR-CC(2,3),A CORRELATION ENERGY¶: The correlation energy for. units: [Eh]

CR-CC(2,3),A TOTAL ENERGY¶: The total energy for. units: [Eh]

CR-CCSD(T) CORRELATION ENERGY¶: The correlation energy component for the completely renomalized coupled cluster singles and doubles plus parentheses perturbative connected triples level of theory. units: [Eh]

CR-CCSD(T) TOTAL ENERGY¶: The total electronic energy for the completely renomalized coupled cluster singles and doubles plus parentheses perturbative connected triples level of theory. units: [Eh]

CR-CCSD[T] CORRELATION ENERGY¶: The correlation energy component for the completely renomalized coupled cluster singles and doubles plus bracket perturbative triples level of theory. units: [Eh]

CR-CCSD[T] TOTAL ENERGY¶: The total electronic energy for the completely renomalized coupled cluster singles and doubles plus bracket perturbative triples level of theory. units: [Eh]

CURRENT CORRELATION ENERGY¶: The correlation energy corresponding to the CURRENT ENERGY variable. units: [Eh]

CURRENT DIPOLE¶: The total dipole of the most recent stage of a calculation (frequently overwritten). units: [e a0] dimension: [(3,)]

CURRENT DIPOLE GRADIENT¶: The derivative of the dipole with respect to nuclear perturbations as a degree-of-freedom by dipole component array. units: [Eh a0/u] dimension: [(3 * {nat}, 3)]

CURRENT ENERGY¶: The total electronic energy of the most recent stage of a calculation (frequently overwritten). This is the quantity tracked by the geometry optimizer. units: [Eh]

CURRENT GRADIENT¶: The total electronic gradient of the most recent stage of a calculation (frequently overwritten). This is the quantity tracked by the geometry optimizer. units: [Eh/a0] dimension: [({nat}, 3)]

CURRENT HESSIAN¶: The total electronic Hessian of the most recent stage of a calculation. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

CURRENT REFERENCE ENERGY¶: The total electronic energy of the reference stage corresponding to the CURRENT ENERGY variable. units: [Eh]

CUSTOM D2 DISPERSION CORRECTION ENERGY¶: Label for D2-formula dispersion correction when parameters match no functional. units: [Eh]

CUSTOM D2 DISPERSION CORRECTION GRADIENT¶: Label for D2-formula dispersion correction gradient when parameters match no functional. units: [Eh] dimension: [({nat}, 3)]

CUSTOM SCS-CCSD CORRELATION ENERGY¶: Changeable quantity. The CCSD-like correlation energy by any reweighting of SAME-SPIN or OPPOSITE-SPIN components. Depending on weights, this may equal any of CCSD, SCS-CCSD, etc. quantities. units: [Eh]

CUSTOM SCS-CCSD TOTAL ENERGY¶: The total energy built from CUSTOM SCS-CCSD CORRELATION ENERGY and reference. units: [Eh]

CUSTOM SCS-MP2 CORRELATION ENERGY¶: Changeable quantity. The MP2-like correlation energy by any reweighting of SAME-SPIN or OPPOSITE-SPIN components. Depending on weights, this may equal any of MP2, SCS-MP2, SCS(N)-MP2, etc. quantities. units: [Eh]

CUSTOM SCS-MP2 TOTAL ENERGY¶: The total energy built from CUSTOM SCS-MP2 CORRELATION ENERGY and reference. units: [Eh]

DFT FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method, without any dispersion correction; the first four terms in Eq. (8) or (4). Quantity \(E_{\text{FCTL}}\) in Eqs. (8) and (4). Unless the method includes a dispersion correction, this quantity is equal to SCF TOTAL ENERGY. units: [Eh]

DFT TOTAL ENERGY¶

The total electronic energy for the requested DFT method, \(E_{\text{DFT}}\) in Eq. (4).

\begin{align*} E_{\text{DFT}} & = E_{NN} + E_{1e^-} + E_{2e^-} + E_{xc} + E_{\text{-D}} + E_{\text{DH}} \\ & = E_{\text{FCTL}} + E_{\text{-D}} + E_{\text{DH}} \\ & = E_{\text{SCF}} + E_{\text{DH}} \end{align*}

Unless the method is a DFT double-hybrid, this quantity is equal to SCF TOTAL ENERGY. If the method is neither a double-hybrid, nor dispersion corrected, this quantity is equal to DFT FUNCTIONAL TOTAL ENERGY. units: [Eh]

DFT TOTAL GRADIENT¶: The total electronic gradient for the requested DFT method. units: [Eh/a0]

DFT VV10 ENERGY¶: The functional energy contribution to the total SCF energy (DFT only). units: [Eh]

DFT XC ENERGY¶: The functional energy contribution [H] to the total SCF energy (DFT only). Quantity \(E_{xc}\) in Eqs. (8) and (4). units: [Eh]

DISPERSION CORRECTION ENERGY¶: The dispersion correction appended to an underlying functional when a DFT-D method is requested. Quantity \(E_{\text{-D}}\) in Eqs. (8) and (4). units: [Eh]

DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction appended to an underlying functional when a DFT-D method is requested. Quantity \(E_{\text{-D}}\) units: [Eh/a0] dimension: [({nat}, 3)]

DLDF+D09 DIPOLE¶: The total dipole for the DLDF+D09 level of theory. units: [e a0] dimension: [(3,)]

DLDF+D09 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method DLDF+D09, without any dispersion correction. units: [Eh]

DLDF+D09 QUADRUPOLE¶: The total quadrupole for the DLDF+D09 level of theory. units: [e a0^2] dimension: [(3,3)]

DLDF+D09 TOTAL ENERGY¶: The total electronic energy for the DLDF+D09 level of theory. units: [Eh]

DLDF-DAS2009 DISPERSION CORRECTION ENERGY¶: disp correction attaching to DLDF+D09 ORPHAN units: [Eh]

DMRG-CASPT2 TOTAL ENERGY¶: The total DMRG plus CASPT2 total electonic energy. Not unique b/c orbital spaces. units: [Eh]

DMRG-SCF TOTAL ENERGY¶: The total DMRG total electonic energy. Not unique b/c oribital spaces units: [Eh]

DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction [H] appended to an underlying functional when a DH-DFT method is requested. Quantity \(E_{\text{DH}}\) in Eq. (4). units: [Eh]

DSD-BLYP DIPOLE¶: The total dipole for the DSD-BLYP level of theory. units: [e a0] dimension: [(3,)]

DSD-BLYP DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional DSD-BLYP. units: [Eh]

DSD-BLYP FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method DSD-BLYP, without any dispersion correction. units: [Eh]

DSD-BLYP QUADRUPOLE¶: The total quadrupole for the DSD-BLYP level of theory. units: [e a0^2] dimension: [(3,3)]

DSD-BLYP TOTAL ENERGY¶: The total electronic energy for the DSD-BLYP level of theory. units: [Eh]

DSD-PBEP86 DIPOLE¶: The total dipole for the DSD-PBEP86 level of theory. units: [e a0] dimension: [(3,)]

DSD-PBEP86 DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional DSD-PBEP86. units: [Eh]

DSD-PBEP86 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method DSD-PBEP86, without any dispersion correction. units: [Eh]

DSD-PBEP86 QUADRUPOLE¶: The total quadrupole for the DSD-PBEP86 level of theory. units: [e a0^2] dimension: [(3,3)]

DSD-PBEP86 TOTAL ENERGY¶: The total electronic energy for the DSD-PBEP86 level of theory. units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 1 EXCITATION ENERGY - [] SYMMETRY¶: The excitation energy of EOM-CCSD in [] symmetry from 0 to root 0 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 1 TOTAL ENERGY - [] SYMMETRY¶: The total energy of EOM-CCSD in [] symmetry from 0 to root 0 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 2 EXCITATION ENERGY - [] SYMMETRY¶: The excitation energy of EOM-CCSD in [] symmetry from 0 to root 1 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 2 TOTAL ENERGY - [] SYMMETRY¶: The total energy of EOM-CCSD in [] symmetry from 0 to root 1 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 3 EXCITATION ENERGY - [] SYMMETRY¶: The excitation energy of EOM-CCSD in [] symmetry from 0 to root 2 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 3 TOTAL ENERGY - [] SYMMETRY¶: The total energy of EOM-CCSD in [] symmetry from 0 to root 2 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 4 EXCITATION ENERGY - [] SYMMETRY¶: The excitation energy of EOM-CCSD in [] symmetry from 0 to root 3 units: [Eh]

EOM-CCSD ROOT 0 -> ROOT 4 TOTAL ENERGY - [] SYMMETRY¶: The total energy of EOM-CCSD in [] symmetry from 0 to root 3 units: [Eh]

FCI CORRELATION ENERGY¶: The electronic correlation energy component [H] for the full configuration interaction level of theory. units: [Eh]

FCI TOTAL ENERGY¶: The total electronic energy for the full configuration interaction level of theory. units: [Eh]

FINDIF NUMBER¶: The number of single-point calculations to obtain a finite-difference derivative. units: []

FT97 DIPOLE¶: The total dipole for the FT97 level of theory. units: [e a0] dimension: [(3,)]

FT97 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method FT97, without any dispersion correction. units: [Eh]

FT97 QUADRUPOLE¶: The total quadrupole for the FT97 level of theory. units: [e a0^2] dimension: [(3,3)]

FT97 TOTAL ENERGY¶: The total electronic energy for the FT97 level of theory. units: [Eh]

GRID ELECTRONS ALPHA¶: The number of alpha electrons integrated by the xc quadrature grid. units: []

GRID ELECTRONS BETA¶: The number of beta electrons integrated by the xc quadrature grid. units: []

GRID ELECTRONS TOTAL¶: The number of total electrons integrated by the xc quadrature grid. units: []

GROUND-STATE SYMMETRY¶: Ground state symmetry value of an excited state calculation. units: [None]

HF DIPOLE¶: The total dipole for the HF level of theory. units: [e a0] dimension: [(3,)]

HF DIPOLE GRADIENT¶: The derivative of the Hartree–Fock method dipole with respect to nuclear perturbations as a degree-of-freedom by dipole component array. units: [Eh a0/u] dimension: [(3 * {nat}, 3)]

HF QUADRUPOLE¶: The total quadrupole for the HF level of theory. units: [e a0^2] dimension: [(3,3)]

HF TOTAL ENERGY¶: The total electronic energy for the Hartree–Fock method, without any dispersion correction; the first three (or four, since \(E_{xc} = 0\)) terms in Eq. (8). Quantity \(E_{\text{HF}}\) in Eq. (8). units: [Eh]

HF TOTAL GRADIENT¶: The total electronic gradient of the Hartree–Fock method. units: [Eh/a0] dimension: [({nat}, 3)]

HF TOTAL HESSIAN¶: The total electronic energy for the Hartree-Fock method. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

HOMO¶: Highest occupied molecular orbitals units: [Eh a0/u] dimension: [(1 , 1)]

LCCD CORRELATION ENERGY¶: The correlation energy for linearized coupled cluster doubles level of theory. units: [Eh]

LCCD DOUBLES ENERGY¶: The doubles portion of the LCCD correlation energy including same-spin and opposite-spin correlations. units: [Eh]

LCCD OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the LCCD correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

LCCD SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the LCCD correlation energy from same-spin or triplet doubles correlations. units: [Eh]

LCCD SINGLES ENERGY¶: The singles portion of the LCCD correlation energy. Zero except in ROHF. units: [Eh]

LCCD TOTAL ENERGY¶: The total energy for linearized coupled cluster doubles level of theory. units: [Eh]

LCCD TOTAL GRADIENT¶: The total electronic gradient for the linearized coupled cluster doubles level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

LCCD TOTAL HESSIAN¶: The total electronic Hessian for the linearized coupled cluster doubles level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

LCCSD CORRELATION ENERGY¶: The correlation energy for linearized coupled cluster singles and doubles level of theory. units: [Eh]

LCCSD DOUBLES ENERGY¶: The doubles portion of the LCCSD correlation energy including same-spin and opposite-spin correlations. units: [Eh]

LCCSD OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the LCCSD correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

LCCSD SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the LCCSD correlation energy from same-spin or triplet doubles correlations. units: [Eh]

LCCSD SINGLES ENERGY¶: The singles portion of the LCCSD correlation energy. Zero except in ROHF. units: [Eh]

LCCSD TOTAL ENERGY¶: The total energy for linearized coupled cluster singles and doubles level of theory. units: [Eh]

LEFT-RIGHT CC2 EIGENVECTOR OVERLAP¶: The overlap between the right-hand coupled coupled cluster eigenvector and the left-hand eigenvector from the coupled cluster lambda (response) equations. units: []

LEFT-RIGHT CCSD EIGENVECTOR OVERLAP¶: The overlap between the right-hand coupled coupled cluster eigenvector and the left-hand eigenvector from the coupled cluster lambda (response) equations. units: []

LEFT-RIGHT CCSD(T) EIGENVECTOR OVERLAP¶: The overlap between the right-hand coupled coupled cluster eigenvector and the left-hand eigenvector from the coupled cluster lambda (response) equations. units: []

LUMO¶: Lowest unoccupied molecular orbitals units: [Eh a0/u] dimension: [(1 , 1)]

MCSCF TOTAL ENERGY¶: The total energy for a MultiConfiguration Self-Consistent Field energy calculation. units: [Eh]

MN15 DIPOLE¶: The total dipole for the MN15 level of theory. units: [e a0] dimension: [(3,)]

MN15 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method MN15, without any dispersion correction. units: [Eh]

MN15 QUADRUPOLE¶: The total quadrupole for the MN15 level of theory. units: [e a0^2] dimension: [(3,3)]

MN15 TOTAL ENERGY¶: The total electronic energy for the MN15 level of theory. units: [Eh]

MP2 CORRELATION ENERGY¶

The correlation energy component for the MP2 level of theory. .. qcvar:: MP2 CORRELATION ENERGY The MP2 correlation energy for the requested DFT method, \(E_{\text{MP2corl}}\) in Eq. (5).

\begin{align*} E_{\text{MP2corl}} & = E_{\text{S}} + E_{\text{SS}} + E_{\text{OS}} \\ & = E_{\text{S}} + E_{\text{D}} \end{align*}

units: [Eh]

MP2 DIPOLE¶: The total dipole for the MP2 level of theory and root n (number starts at GS = 0). units: [e a0] dimension: [(3,)]

MP2 DIPOLE GRADIENT¶: The derivative of the MP2 level of theory with respect to nuclear perturbations as a degree-of-freedom by dipole component array. units: [Eh a0/u] dimension: [(3 * {nat}, 3)]

MP2 DOUBLES ENERGY¶: The doubles portion of the MP2 correlation energy including same-spin and opposite-spin correlations. \(E_{\text{D}}\) in Eq. (5). units: [Eh]

MP2 OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the MP2 correlation energy from opposite-spin or singlet doubles correlations. \(E_{\text{OS}}\) in Eq. (5). units: [Eh]

MP2 QUADRUPOLE¶: The total quadrupole for the {mtd} level of theory and root n (number starts at GS = 0). units: [e a0^2] dimension: [(3,3)]

MP2 SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the MP2 correlation energy from same-spin or triplet doubles correlations. canonical_corl(os_scale=1, ss_scale=1) = singles + os_scale * (tot_corl - ss_corl) + ss_scale * ss_corl \(E_{\text{SS}}\) in Eq. (5). units: [Eh]

MP2 SINGLES ENERGY¶: The singles portion of the MP2 correlation energy. Zero except in ROHF. \(E_{\text{S}}\) in Eq. (5). units: [Eh]

MP2 TOTAL ENERGY¶: The total electronic energy for the MP2 level of theory. units: [Eh]

MP2 TOTAL GRADIENT¶: The total electronic gradient of the MP2 method. units: [Eh/a0] dimension: [({nat}, 3)]

MP2 TOTAL HESSIAN¶: The total electronic Hessian of the MP2 method. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

MP2.5 CORRELATION ENERGY¶

The correlation energy component for the MP2.5 level of theory.

\begin{align*} E_{\text{MP2.5corl}} & = E_{\text{S}} + E_{\text{SS}} + E_{\text{OS}} \\ & = E_{\text{S}} + E_{\text{D}} \end{align*}

units: [Eh]

MP2.5 DOUBLES ENERGY¶: The doubles portion of the MP2.5 correlation energy including same-spin and opposite-spin correlations. \(E_{\text{D}}\) in Eq. (6). units: [Eh]

MP2.5 OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the MP2.5 correlation energy from opposite-spin or singlet doubles correlations. \(E_{\text{OS}}\) in Eq. (6). units: [Eh]

MP2.5 SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the MP2.5 correlation energy from same-spin or triplet doubles correlations. canonical_corl(os_scale=1, ss_scale=1) = singles + os_scale * (tot_corl - ss_corl) + ss_scale * ss_corl \(E_{\text{SS}}\) in Eq. (6). units: [Eh]

MP2.5 SINGLES ENERGY¶: The singles portion of the MP2.5 correlation energy. Zero except in ROHF. \(E_{\text{S}}\) in Eq. (6). units: [Eh]

MP2.5 TOTAL ENERGY¶: The total electronic energy for the MP2.5 level of theory. units: [Eh]

MP3 CORRECTION ENERGY¶: The correlation energy difference between 2nd and 3-order Perturbation theory. units: [Eh]

MP3 CORRELATION ENERGY¶: The correlation energy for the 3rd-order Moller–Plesset perturbation theory level of theory. units: [Eh]

MP3 DOUBLES ENERGY¶: The doubles portion of the MP3 correlation energy including same-spin and opposite-spin correlations. units: [Eh]

MP3 OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the MP3 correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

MP3 SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the MP3 correlation energy from same-spin or triplet doubles correlations. units: [Eh]

MP3 SINGLES ENERGY¶: The singles portion of the MP3 correlation energy. Zero except in ROHF. units: [Eh]

MP3 TOTAL ENERGY¶: The total electronic energy for the 3rd-order Moller–Plesset perturbation theory level of theory. units: [Eh]

MP3 TOTAL GRADIENT¶: The total electronic gradient for the 3rd-order Moller–Plesset perturbation theory level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

MP3 TOTAL HESSIAN¶: The total electronic Hessian for the 3rd-order Moller–Plesset perturbation theory level of theory. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

MP4 CORRECTION ENERGY¶: The correlation energy difference between 3rd and 4th-order Perturbation theory. units: [Eh]

MP4 CORRELATION ENERGY¶: The correlation energy component for 4-order Perturbation theory. units: [Eh]

MP4 TOTAL ENERGY¶: The total electronic energy for 4-order Perturbation theory. units: [Eh]

MP4(SDQ) CORRELATION ENERGY¶: The correlation energy for the 4rd-order Moller–Plesset perturbation theory without triples excitations level of theory. units: [Eh]

MP4(SDQ) TOTAL ENERGY¶: The total electronic energy for the 4rd-order Moller–Plesset perturbation theory without triples excitations level of theory. units: [Eh]

MP4(SDTQ) CORRELATION ENERGY¶: The correlation energy for the 4rd-order Moller–Plesset perturbation theory level of theory. units: [Eh]

MP4(SDTQ) TOTAL ENERGY¶: The total electronic energy for the 4rd-order Moller–Plesset perturbation theory level of theory. units: [Eh]

MP4(T) CORRECTION ENERGY¶: The MP4 triples component. Difference between MP4 and MP4(SDQ). units: [Eh]

MP5 CORRELATION ENERGY¶: The correlation energy component for 5-order Perturbation theory. units: [Eh]

MP5 TOTAL ENERGY¶: The total electronic energy for 5-order Perturbation theory. units: [Eh]

MP6 CORRELATION ENERGY¶: The correlation energy component for 6-order Perturbation theory. units: [Eh]

MP6 TOTAL ENERGY¶: The total electronic energy for 6-order Perturbation theory. units: [Eh]

MPWPW DIPOLE¶: The total dipole for the MPWPW level of theory. units: [e a0] dimension: [(3,)]

MPWPW FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method MPWPW, without any dispersion correction. units: [Eh]

MPWPW QUADRUPOLE¶: The total quadrupole for the MPWPW level of theory. units: [e a0^2] dimension: [(3,3)]

MPWPW TOTAL ENERGY¶: The total electronic energy for the MPWPW level of theory. units: [Eh]

N ALPHA ELECTRONS¶: The number of alpha electrons. units: []

N ATOMS¶: The number of atoms units: [Eh]

N BASIS¶: The number of molecular orbitals units: [Eh]

N BASIS FUNCTIONS¶: The number of basis functions units: []

N BETA ELECTRONS¶: The number of beta electrons. units: []

N MO¶: The number of molecular orbitals units: [Eh]

N MOLECULAR ORBITALS¶: The number of molecular orbitals units: []

NUCLEAR REPULSION ENERGY¶

The nuclear repulsion energy contribution [H] to the total SCF energy. Quantity \(E_{NN}\) in Eq. (8).

(7)¶\[E_{NN} = \sum_{i, j<i}^{N_{atom}}\frac{Z_i Z_j}{\lvert\mathbf{R}_i - \mathbf{R}_j\rvert}\]

units: [Eh]

ONE-ELECTRON ENERGY¶: The one-electron energy contribution [H] to the total SCF energy. Quantity \(E_{1e^-}\) in Eq. (8). units: [Eh]

PBE DIPOLE¶: The total dipole for the PBE level of theory. units: [e a0] dimension: [(3,)]

PBE FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PBE, without any dispersion correction. units: [Eh]

PBE QUADRUPOLE¶: The total quadrupole for the PBE level of theory. units: [e a0^2] dimension: [(3,3)]

PBE TOTAL ENERGY¶: The total electronic energy for the PBE level of theory. units: [Eh]

PBE TOTAL GRADIENT¶: The total electronic gradient for the PBE DFT level of theory. units: [Eh/a0] dimension: [({nat}, 3)]

PBE-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh]

PBE-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe, with dispersion correction. units: [Eh]

PBE-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh]

PBE-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe, with dispersion correction. units: [Eh]

PBE-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh]

PBE-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe, with dispersion correction. units: [Eh]

PBE-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh]

PBE-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe, with dispersion correction. units: [Eh]

PBE-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh]

PBE-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe, with dispersion correction. units: [Eh]

PBE0 DIPOLE¶: The total dipole for the PBE0 level of theory. units: [e a0] dimension: [(3,)]

PBE0 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PBE0, without any dispersion correction. units: [Eh]

PBE0 QUADRUPOLE¶: The total quadrupole for the PBE0 level of theory. units: [e a0^2] dimension: [(3,3)]

PBE0 TOTAL ENERGY¶: The total electronic energy for the PBE0 level of theory. units: [Eh]

PBE0-2 DIPOLE¶: The total dipole for the PBE0-2 level of theory. units: [e a0] dimension: [(3,)]

PBE0-2 DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional PBE0-2. units: [Eh]

PBE0-2 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PBE0-2, without any dispersion correction. units: [Eh]

PBE0-2 QUADRUPOLE¶: The total quadrupole for the PBE0-2 level of theory. units: [e a0^2] dimension: [(3,3)]

PBE0-2 TOTAL ENERGY¶: The total electronic energy for the PBE0-2 level of theory. units: [Eh]

PBE0-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh]

PBE0-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE0-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe0, with dispersion correction. units: [Eh]

PBE0-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh]

PBE0-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE0-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe0, with dispersion correction. units: [Eh]

PBE0-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh]

PBE0-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE0-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe0, with dispersion correction. units: [Eh]

PBE0-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh]

PBE0-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE0-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe0, with dispersion correction. units: [Eh]

PBE0-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh]

PBE0-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional pbe0 when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

PBE0-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method pbe0, with dispersion correction. units: [Eh]

PBE0-DH DIPOLE¶: The total dipole for the PBE0-DH level of theory. units: [e a0] dimension: [(3,)]

PBE0-DH DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional PBE0-DH. units: [Eh]

PBE0-DH FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PBE0-DH, without any dispersion correction. units: [Eh]

PBE0-DH QUADRUPOLE¶: The total quadrupole for the PBE0-DH level of theory. units: [e a0^2] dimension: [(3,3)]

PBE0-DH TOTAL ENERGY¶: The total electronic energy for the PBE0-DH level of theory. units: [Eh]

PCM POLARIZATION ENERGY¶: The Mutual polarization between the quantum chemical region and the classical polarizable continuum. units: [Eh]

PE ENERGY¶: The polarizable embedding energy. units: [Eh]

PTPSS DIPOLE¶: The total dipole for the PTPSS level of theory. units: [e a0] dimension: [(3,)]

PTPSS DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional PTPSS. units: [Eh]

PTPSS FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PTPSS, without any dispersion correction. units: [Eh]

PTPSS QUADRUPOLE¶: The total quadrupole for the PTPSS level of theory. units: [e a0^2] dimension: [(3,3)]

PTPSS TOTAL ENERGY¶: The total electronic energy for the PTPSS level of theory. units: [Eh]

PW6B95 DIPOLE¶: The total dipole for the PW6B95 level of theory. units: [e a0] dimension: [(3,)]

PW6B95 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PW6B95, without any dispersion correction. units: [Eh]

PW6B95 QUADRUPOLE¶: The total quadrupole for the PW6B95 level of theory. units: [e a0^2] dimension: [(3,3)]

PW6B95 TOTAL ENERGY¶: The total electronic energy for the PW6B95 level of theory. units: [Eh]

PW86PBE DIPOLE¶: The total dipole for the PW86PBE level of theory. units: [e a0] dimension: [(3,)]

PW86PBE FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PW86PBE, without any dispersion correction. units: [Eh]

PW86PBE QUADRUPOLE¶: The total quadrupole for the PW86PBE level of theory. units: [e a0^2] dimension: [(3,3)]

PW86PBE TOTAL ENERGY¶: The total electronic energy for the PW86PBE level of theory. units: [Eh]

PW91 DIPOLE¶: The total dipole for the PW91 level of theory. units: [e a0] dimension: [(3,)]

PW91 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PW91, without any dispersion correction. units: [Eh]

PW91 QUADRUPOLE¶: The total quadrupole for the PW91 level of theory. units: [e a0^2] dimension: [(3,3)]

PW91 TOTAL ENERGY¶: The total electronic energy for the PW91 level of theory. units: [Eh]

PWPB95 DIPOLE¶: The total dipole for the PWPB95 level of theory. units: [e a0] dimension: [(3,)]

PWPB95 DOUBLE-HYBRID CORRECTION ENERGY¶: The scaled MP2 correlation energy correction appended to an underlying functional PWPB95. units: [Eh]

PWPB95 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method PWPB95, without any dispersion correction. units: [Eh]

PWPB95 QUADRUPOLE¶: The total quadrupole for the PWPB95 level of theory. units: [e a0^2] dimension: [(3,3)]

PWPB95 TOTAL ENERGY¶: The total electronic energy for the PWPB95 level of theory. units: [Eh]

QCISD CORRELATION ENERGY¶: The correlation energy for the quadratic configuration interaction singles and doubles level of theory. units: [Eh]

QCISD DOUBLES ENERGY¶: The doubles portion of the QCISD correlation energy including same-spin and opposite-spin correlations. units: [Eh]

QCISD OPPOSITE-SPIN CORRELATION ENERGY¶: The unscaled portion of the QCISD correlation energy from opposite-spin or singlet doubles correlations. units: [Eh]

QCISD SAME-SPIN CORRELATION ENERGY¶: The unscaled portion of the QCISD correlation energy from same-spin or triplet doubles correlations. units: [Eh]

QCISD SINGLES ENERGY¶: The singles portion of the QCISD correlation energy. Zero except in ROHF. units: [Eh]

QCISD TOTAL ENERGY¶: The total electronic energy for the quadratic configuration interaction singles and doubles level of theory. units: [Eh]

QCISD(T) CORRECTION ENERGY¶: The quadratice configuration interaction singles and doubles triples correction. units: [Eh]

QCISD(T) CORRELATION ENERGY¶: The correlation energy for the quadratic configuration interaction singles and doubles with perturbative triples level of theory. units: [Eh]

QCISD(T) TOTAL ENERGY¶: The total electronic energy for the quadratic configuration interaction singles and doubles with perturbative triples level of theory. units: [Eh]

SCF DIPOLE¶: The total dipole for the SCF level of theory. This is a generic HF/DFT quantity and not necessarily aligned across different calcs. units: [e a0] dimension: [(3,)]

SCF DIPOLE GRADIENT¶: The derivative of the SCF dipole with respect to nuclear perturbations as a degree-of-freedom by dipole component array. units: [Eh a0/u] dimension: [(3 * {nat}, 3)]

SCF ITERATION ENERGY¶: The total SCF energy for the last completed iteration. units: [Eh]

SCF ITERATIONS¶: The number of iterations in final? SCF set. units: []

SCF QUADRUPOLE¶: The total quadrupole for the SCF level of theory. This is a generic HF/DFT quantity and not necessarily aligned across different calcs. units: [e a0^2] dimension: [(3,3)]

SCF TOTAL ENERGY¶

The total electronic energy of the SCF stage of the calculation. The method CORRELATION ENERGY variables from subsequent stages of a calculation are often the corresponding method TOTAL ENERGY variables less this quantity. Constructed from Eq. (8), where this quantity is \(E_{\text{SCF}}\).

\begin{align*} E_{\text{SCF}} & = E_{NN} + E_{1e^-} + E_{2e^-} + E_{xc} + E_{\text{-D}} \\ & = E_{\text{FCTL/HF}} + E_{\text{-D}} \end{align*}

Unless the method includes a dispersion correction, this quantity is equal to HF TOTAL ENERGY (for HF) or DFT FUNCTIONAL TOTAL ENERGY (for DFT). Unless the method is a DFT double-hybrid, this quantity is equal to DFT TOTAL ENERGY. units: [Eh]

SCF TOTAL GRADIENT¶: The total electronic gradient of the SCF stage of a calculation. May be HF or DFT. units: [Eh/a0] dimension: [({nat}, 3)]

SCF TOTAL HESSIAN¶: The total electronic Hessian of the SCF stage of a calculation. May be HF or DFT. units: [Eh/a0/a0] dimension: [(3 * {nat}, 3 * {nat})]

SCS(N)-MP2 CORRELATION ENERGY¶: The MP2-like correlation energy by reweighting MP2 DOUBLES ENERGY by 0 opposite-spin and 1.76 same-spin contributions, with any singles carried along. units: [Eh]

SCS(N)-MP2 TOTAL ENERGY¶: The total energy built from SCS(N)-MP2 CORRELATION ENERGY and reference. units: [Eh]

SCS-MP2 CORRELATION ENERGY¶: The MP2-like correlation energy by reweighting MP2 DOUBLES ENERGY by 6/5 opposite-spin and 1/3 same-spin contributions, with any singles carried along. units: [Eh]

SCS-MP2 TOTAL ENERGY¶: The total energy built from SCS-MP2 CORRELATION ENERGY and reference. units: [Eh]

SCS-MP2-VDW CORRELATION ENERGY¶: The MP2-like correlation energy by reweighting MP2 DOUBLES ENERGY by 1.28 opposite-spin and 0.50 same-spin contributions, with any singles carried along. units: [Eh]

SCS-MP2-VDW TOTAL ENERGY¶: The total energy built from SCS-MP2-VDW CORRELATION ENERGY and reference. units: [Eh]

SOGGA11 DIPOLE¶: The total dipole for the SOGGA11 level of theory. units: [e a0] dimension: [(3,)]

SOGGA11 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method SOGGA11, without any dispersion correction. units: [Eh]

SOGGA11 QUADRUPOLE¶: The total quadrupole for the SOGGA11 level of theory. units: [e a0^2] dimension: [(3,3)]

SOGGA11 TOTAL ENERGY¶: The total electronic energy for the SOGGA11 level of theory. units: [Eh]

SOGGA11-X DIPOLE¶: The total dipole for the SOGGA11-X level of theory. units: [e a0] dimension: [(3,)]

SOGGA11-X FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method SOGGA11-X, without any dispersion correction. units: [Eh]

SOGGA11-X QUADRUPOLE¶: The total quadrupole for the SOGGA11-X level of theory. units: [e a0^2] dimension: [(3,3)]

SOGGA11-X TOTAL ENERGY¶: The total electronic energy for the SOGGA11-X level of theory. units: [Eh]

SVWN DIPOLE¶: The total dipole for the SVWN level of theory. units: [e a0] dimension: [(3,)]

SVWN FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method SVWN, without any dispersion correction. units: [Eh]

SVWN QUADRUPOLE¶: The total quadrupole for the SVWN level of theory. units: [e a0^2] dimension: [(3,3)]

SVWN TOTAL ENERGY¶: The total electronic energy for the SVWN level of theory. units: [Eh]

T(CCSD) CORRECTION ENERGY¶: The coupled-cluster triples correction evaluated with CCSD amplitudes. Identical to the “[T]” bracket T correction. units: [Eh]

TDDFT ROOT 0 -> ROOT 1 DIPOLE¶: The transition dipole array between roots 0 and 1 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 1 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 1 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 10 DIPOLE¶: The transition dipole array between roots 0 and 10 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 10 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 10 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 2 DIPOLE¶: The transition dipole array between roots 0 and 2 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 2 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 2 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 3 DIPOLE¶: The transition dipole array between roots 0 and 3 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 3 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 3 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 4 DIPOLE¶: The transition dipole array between roots 0 and 4 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 4 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 4 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 5 DIPOLE¶: The transition dipole array between roots 0 and 5 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 5 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 5 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 6 DIPOLE¶: The transition dipole array between roots 0 and 6 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 6 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 6 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 7 DIPOLE¶: The transition dipole array between roots 0 and 7 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 7 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 7 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 8 DIPOLE¶: The transition dipole array between roots 0 and 8 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 8 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 8 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 0 -> ROOT 9 DIPOLE¶: The transition dipole array between roots 0 and 9 for the TDDFT level of theory (number starts at GS = 0). units: [e a0] dimension: [(3,)]

TDDFT ROOT 0 -> ROOT 9 OSCILLATOR STRENGTH (LEN)¶: The oscillator strength in length or velocity gauge of named method from ground state to root m in h symmetry (if available). DFT functional labeled if canonical. units: []

TDDFT ROOT 0 -> ROOT 9 QUADRUPOLE¶: The redundant transition quadrupole between roots {i} and {j} for the {mtd} level of theory (number starts at GS = 0). {extra} units: [e a0^2] dimension: [(3,3)]

TDDFT ROOT 1 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 1 units: [Eh]

TDDFT ROOT 1 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 1 units: [Eh]

TDDFT ROOT 1 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 1 units: [Eh]

TDDFT ROOT 1 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 1 units: [Eh]

TDDFT ROOT 1 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 1 units: [Eh]

TDDFT ROOT 1 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 1 in AG symmetry units: [Eh]

TDDFT ROOT 1 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 1 in AU symmetry units: [Eh]

TDDFT ROOT 1 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 1 in B1U symmetry units: [Eh]

TDDFT ROOT 1 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 1 in B2U symmetry units: [Eh]

TDDFT ROOT 1 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 1 in B3U symmetry units: [Eh]

TDDFT ROOT 10 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 10 units: [Eh]

TDDFT ROOT 10 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 10 units: [Eh]

TDDFT ROOT 10 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 10 units: [Eh]

TDDFT ROOT 10 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 10 units: [Eh]

TDDFT ROOT 10 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 10 units: [Eh]

TDDFT ROOT 10 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 10 in AG symmetry units: [Eh]

TDDFT ROOT 10 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 10 in AU symmetry units: [Eh]

TDDFT ROOT 10 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 10 in B1U symmetry units: [Eh]

TDDFT ROOT 10 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 10 in B2U symmetry units: [Eh]

TDDFT ROOT 10 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 10 in B3U symmetry units: [Eh]

TDDFT ROOT 2 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 2 units: [Eh]

TDDFT ROOT 2 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 2 units: [Eh]

TDDFT ROOT 2 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 2 units: [Eh]

TDDFT ROOT 2 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 2 units: [Eh]

TDDFT ROOT 2 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 2 units: [Eh]

TDDFT ROOT 2 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 2 in AG symmetry units: [Eh]

TDDFT ROOT 2 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 2 in AU symmetry units: [Eh]

TDDFT ROOT 2 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 2 in B1U symmetry units: [Eh]

TDDFT ROOT 2 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 2 in B2U symmetry units: [Eh]

TDDFT ROOT 2 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 2 in B3U symmetry units: [Eh]

TDDFT ROOT 3 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 3 units: [Eh]

TDDFT ROOT 3 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 3 units: [Eh]

TDDFT ROOT 3 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 3 units: [Eh]

TDDFT ROOT 3 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 3 units: [Eh]

TDDFT ROOT 3 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 3 units: [Eh]

TDDFT ROOT 3 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 3 in AG symmetry units: [Eh]

TDDFT ROOT 3 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 3 in AU symmetry units: [Eh]

TDDFT ROOT 3 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 3 in B1U symmetry units: [Eh]

TDDFT ROOT 3 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 3 in B2U symmetry units: [Eh]

TDDFT ROOT 3 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 3 in B3U symmetry units: [Eh]

TDDFT ROOT 4 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 4 units: [Eh]

TDDFT ROOT 4 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 4 units: [Eh]

TDDFT ROOT 4 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 4 units: [Eh]

TDDFT ROOT 4 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 4 units: [Eh]

TDDFT ROOT 4 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 4 units: [Eh]

TDDFT ROOT 4 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 4 in AG symmetry units: [Eh]

TDDFT ROOT 4 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 4 in AU symmetry units: [Eh]

TDDFT ROOT 4 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 4 in B1U symmetry units: [Eh]

TDDFT ROOT 4 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 4 in B2U symmetry units: [Eh]

TDDFT ROOT 4 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 4 in B3U symmetry units: [Eh]

TDDFT ROOT 5 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 5 units: [Eh]

TDDFT ROOT 5 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 5 units: [Eh]

TDDFT ROOT 5 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 5 units: [Eh]

TDDFT ROOT 5 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 5 units: [Eh]

TDDFT ROOT 5 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 5 units: [Eh]

TDDFT ROOT 5 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 5 in AG symmetry units: [Eh]

TDDFT ROOT 5 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 5 in AU symmetry units: [Eh]

TDDFT ROOT 5 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 5 in B1U symmetry units: [Eh]

TDDFT ROOT 5 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 5 in B2U symmetry units: [Eh]

TDDFT ROOT 5 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 5 in B3U symmetry units: [Eh]

TDDFT ROOT 6 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 6 units: [Eh]

TDDFT ROOT 6 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 6 units: [Eh]

TDDFT ROOT 6 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 6 units: [Eh]

TDDFT ROOT 6 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 6 units: [Eh]

TDDFT ROOT 6 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 6 units: [Eh]

TDDFT ROOT 6 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 6 in AG symmetry units: [Eh]

TDDFT ROOT 6 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 6 in AU symmetry units: [Eh]

TDDFT ROOT 6 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 6 in B1U symmetry units: [Eh]

TDDFT ROOT 6 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 6 in B2U symmetry units: [Eh]

TDDFT ROOT 6 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 6 in B3U symmetry units: [Eh]

TDDFT ROOT 7 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 7 units: [Eh]

TDDFT ROOT 7 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 7 units: [Eh]

TDDFT ROOT 7 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 7 units: [Eh]

TDDFT ROOT 7 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 7 units: [Eh]

TDDFT ROOT 7 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 7 units: [Eh]

TDDFT ROOT 7 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 7 in AG symmetry units: [Eh]

TDDFT ROOT 7 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 7 in AU symmetry units: [Eh]

TDDFT ROOT 7 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 7 in B1U symmetry units: [Eh]

TDDFT ROOT 7 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 7 in B2U symmetry units: [Eh]

TDDFT ROOT 7 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 7 in B3U symmetry units: [Eh]

TDDFT ROOT 8 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 8 units: [Eh]

TDDFT ROOT 8 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 8 units: [Eh]

TDDFT ROOT 8 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 8 units: [Eh]

TDDFT ROOT 8 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 8 units: [Eh]

TDDFT ROOT 8 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 8 units: [Eh]

TDDFT ROOT 8 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 8 in AG symmetry units: [Eh]

TDDFT ROOT 8 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 8 in AU symmetry units: [Eh]

TDDFT ROOT 8 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 8 in B1U symmetry units: [Eh]

TDDFT ROOT 8 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 8 in B2U symmetry units: [Eh]

TDDFT ROOT 8 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 8 in B3U symmetry units: [Eh]

TDDFT ROOT 9 EXCITATION ENERGY - AG SYMMETRY¶: The excitation energy of time-dependent DFT in AG symmetry from 0 to root 9 units: [Eh]

TDDFT ROOT 9 EXCITATION ENERGY - AU SYMMETRY¶: The excitation energy of time-dependent DFT in AU symmetry from 0 to root 9 units: [Eh]

TDDFT ROOT 9 EXCITATION ENERGY - B1U SYMMETRY¶: The excitation energy of time-dependent DFT in B1U symmetry from 0 to root 9 units: [Eh]

TDDFT ROOT 9 EXCITATION ENERGY - B2U SYMMETRY¶: The excitation energy of time-dependent DFT in B2U symmetry from 0 to root 9 units: [Eh]

TDDFT ROOT 9 EXCITATION ENERGY - B3U SYMMETRY¶: The excitation energy of time-dependent DFT in B3U symmetry from 0 to root 9 units: [Eh]

TDDFT ROOT 9 EXCITED STATE ENERGY - AG SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 9 in AG symmetry units: [Eh]

TDDFT ROOT 9 EXCITED STATE ENERGY - AU SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 9 in AU symmetry units: [Eh]

TDDFT ROOT 9 EXCITED STATE ENERGY - B1U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 9 in B1U symmetry units: [Eh]

TDDFT ROOT 9 EXCITED STATE ENERGY - B2U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 9 in B2U symmetry units: [Eh]

TDDFT ROOT 9 EXCITED STATE ENERGY - B3U SYMMETRY¶: The excited state energy of time dependent DFT from root 0 to root 9 in B3U symmetry units: [Eh]

TWO-ELECTRON ENERGY¶: The two-electron energy contribution [H] to the total SCF energy. Quantity \(E_{2e^-}\) in Eq. (8). units: [Eh]

WB97 DIPOLE¶: The total dipole for the WB97 level of theory. units: [e a0] dimension: [(3,)]

WB97 FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method WB97, without any dispersion correction. units: [Eh]

WB97 QUADRUPOLE¶: The total quadrupole for the WB97 level of theory. units: [e a0^2] dimension: [(3,3)]

WB97 TOTAL ENERGY¶: The total electronic energy for the WB97 level of theory. units: [Eh]

WB97-CHG DISPERSION CORRECTION ENERGY¶: disp correction attaching to DLDF+D09 ORPHAN units: [Eh]

WB97X DIPOLE¶: The total dipole for the WB97X level of theory. units: [e a0] dimension: [(3,)]

WB97X FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method WB97X, without any dispersion correction. units: [Eh]

WB97X QUADRUPOLE¶: The total quadrupole for the WB97X level of theory. units: [e a0^2] dimension: [(3,3)]

WB97X TOTAL ENERGY¶: The total electronic energy for the WB97X level of theory. units: [Eh]

WB97X-D DIPOLE¶: The total dipole for the WB97X-D level of theory. units: [e a0] dimension: [(3,)]

WB97X-D FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method WB97X-D, without any dispersion correction. units: [Eh]

WB97X-D QUADRUPOLE¶: The total quadrupole for the WB97X-D level of theory. units: [e a0^2] dimension: [(3,3)]

WB97X-D TOTAL ENERGY¶: The total electronic energy for the WB97X-D level of theory. units: [Eh]

WPBE DIPOLE¶: The total dipole for the WPBE level of theory. units: [e a0] dimension: [(3,)]

WPBE FUNCTIONAL TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method WPBE, without any dispersion correction. units: [Eh]

WPBE QUADRUPOLE¶: The total quadrupole for the WPBE level of theory. units: [e a0^2] dimension: [(3,3)]

WPBE TOTAL ENERGY¶: The total electronic energy for the WPBE level of theory. units: [Eh]

WPBE-D2 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh]

WPBE-D2 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

WPBE-D2 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method wpbe, with dispersion correction. units: [Eh]

WPBE-D3 DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh]

WPBE-D3 DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

WPBE-D3 TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method wpbe, with dispersion correction. units: [Eh]

WPBE-D3(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh]

WPBE-D3(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

WPBE-D3(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method wpbe, with dispersion correction. units: [Eh]

WPBE-D3M DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh]

WPBE-D3M DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

WPBE-D3M TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method wpbe, with dispersion correction. units: [Eh]

WPBE-D3M(BJ) DISPERSION CORRECTION ENERGY¶: The dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh]

WPBE-D3M(BJ) DISPERSION CORRECTION GRADIENT¶: The gradient to the dispersion correction defined for appending to underlying functional wpbe when a DFT-D method is requested. units: [Eh] dimension: [({nat}, 3)]

WPBE-D3M(BJ) TOTAL ENERGY¶: The total electronic energy for the underlying functional of the requested DFT method wpbe, with dispersion correction. units: [Eh]

ZAPT2 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT2 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT3 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT3 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT4 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT4 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT5 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT5 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT6 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT6 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT7 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT7 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT8 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT8 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT9 CORRELATION ENERGY¶: The correlation energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

ZAPT9 TOTAL ENERGY¶: The total electronic energy for the {pt}th-order Z-averaged perturbation theory level of theory. units: [Eh]

[Q] CORRECTION ENERGY¶: The coupled-cluster bracket perturbative quadruples correction. units: [Eh]