Tested and matching values. “O” is matching. “X” is program promptly reports NYI. Blank is unprobed. “fd” is runs derivative with internal finite difference. “!” is runs to completion but answer doesn’t match; this may be due to alternate implementation choices.

RHF

UHF

ROHF

Energy

Gradient

Hessian

Energy

Gradient

Hessian

Energy

Gradient

Hessian

AE

FC

AE

FC

AE

FC

AE

FC

AE

FC

AE

FC

AE

FC

AE

FC

AE

FC

hf

cfour gamess nwchem psi4 psi4-scf

O O O

O

O O O

O

O O O

O

O O O

O

O O O

O

O O O

O

O O O

O

O O O

O

O O O

X [1]

mp2

cfour gamess nwchem-directmp2 nwchem-mp2grad nwchem-tce psi4-fnocc psi4-occ

O O O O O O O

O O O O O O O

O O

O

fd

O

O O

O

fd

fd

O

fd

fd

fd

O

fd

fd

fd

O O

O O

O

O O

O O

O

O O

O

fd

O

O O

O

fd

fd

O

fd

fd

fd

O

fd

fd

fd

O O

X [5] ! [6]

O

O O

X [5] ! [6]

O

O

! [4]

X [5] ! [6]

fd

O

! [4]

X [5] ! [6]

fd

! [2]

! [3]

mp3

cfour-ncc cfour-vcc gamess nwchem-tce psi4 psi4-fnocc psi4-occ

O O

X [9]

O

O O

O O

X [9]

O

O O

O O

X [10]

fd

O

! [7] ! [8]

X [10]

fd

fd

O

X [9]

O

O

O

X [9]

O

O

O

X [10]

fd

O

O

X [10]

fd

fd

O

X [9]

! [11]

X [12]

O

X [9]

! [11]

X [12]

O

X [10]

! [6]

X [12]

O

X [10]

! [6]

X [12]

mp4(sdq)

cfour-ncc cfour-vcc gamess nwchem psi4 psi4-fnocc

O O

X [13] X [14]

O

O O

O

O

X [15]

O

O

O

mp4

cfour-ncc cfour-vcc gamess nwchem-tce psi4 psi4-fnocc

O O

X [16]

O

O

O O

X [16]

O

O

O

X [16]

O

X [17]

O

X [16]

O

X [17]

O

X [16]

! [11]

X [17]

O

X [16]

! [11]

X [17]

cisd

cfour-vcc gamess-fsoci gamess-guga nwchem-tce psi4 psi4-detci psi4-fnocc

O O O O

O O

O O O O

O O

O

X [18]

O

X [20]

O

X [18]

O

X [20]

O

! [19]

O

! [19]

O

O

qcisd

cfour-ecc cfour-vcc gamess nwchem-tce psi4 psi4-fnocc

O O

X [21]

O

O

O O

O

O

O O

O

X [22]

O O

O

X [22]

qcisd(t)

cfour-vcc gamess nwchem psi4-fnocc

O

X [21] X [23]

O

O

O

O

O

lccd

cfour-ncc cfour-vcc gamess nwchem-tce psi4 psi4-fnocc psi4-occ

O O O O

O O

O O O O

O O

X [24] X [24]

fd fd

fd

O

X [24] X [24]

fd fd

fd fd

O

X [26]

O

O

O

X [26]

O

O

X [24] X [26]

fd

O

X [24] X [26]

fd

fd

X [25] X [27]

O

X [28]

X [25] X [27]

O

X [28]

lccsd

cfour-ncc cfour-vcc gamess nwchem-tce psi4 psi4-fnocc

O O

X [30]

O

O

O O

X [30]

O

O

O

X [30]

O

X [31]

O

X [30]

O

X [31]
! [29]

X [30]

! [29]

X [31]
! [29]

X [30]

! [29]

X [31]

ccd

cfour-ecc cfour-ncc cfour-vcc gamess nwchem-tce psi4

O O O O O

X [33]

O O O O O

X [33]

O O O

fd fd

X [33]

O

! [32]

O

fd fd

X [33]

O

O

fd fd

X [34]

O

O

X [26]

O

X [33]

O

O

X [26]

O

X [33]

O

O

X [26]

fd

X [33]

O

O

X [26]

fd

X [33]

O

O

X [26]

fd

X [34]

O

X [27]

O

X [33]

O

X [27]

O

X [33]

ccsd

cfour-ecc cfour-ncc cfour-vcc gamess nwchem nwchem-cc nwchem-tce psi4 psi4-ccenergy psi4-fnocc

O O O O

O O

O O

O O O O

O O

O O

O O O

fd

fd fd

O

O

! [36]

O

fd

fd fd

X [39]

O

O

fd

fd

fd

O

O

fd

fd

fd

O

O

X [26]

X [38]

O

O

O

O

X [26]

X [38]

O

O

O

O

X [26]

X [38]

fd

O

O

O

X [26] X [38]

fd

X [39]

O

O

X [26]

fd

O

O

O

X [26]

fd

fd

O

O O

X [38]

O

O

O

O

! [37]

X [38]

O

O

O

O

fd

X [38]

fd

O

! [35]

! [35] ! [37]

X [38]

fd

X [39]

ccsd+t(ccsd)

cfour-ecc cfour-ncc cfour-vcc gamess nwchem nwchem-cc nwchem-tce psi4 psi4-ccenergy

O O O O

O O

X [40]

O O O O

O O

X [40]

O

O

X [26] X [38]

O

X [40]

O

O

X [26] X [38]

O

X [40]

ccsd(t)

cfour-ecc cfour-ncc cfour-vcc gamess nwchem nwchem-cc nwchem-tce psi4 psi4-ccenergy psi4-fnocc

O O O O

O O

O O

O O O O

O O

O O

O O O

fd

fd fd

O

O

! [36]

O

fd

fd fd

X [39]

O

O

fd

fd

fd

O

O

fd

fd

fd

O

O

X [26] X [38]

O

O

O

O

X [26] X [38]

O

O

O

O

X [26] X [38]

fd

O

O

X [26] X [38]

fd

X [39]

O

O

X [26] X [38]

fd

fd

O

O

X [26] X [38]

fd

fd

O

O

X [27] X [38]

! [41]

O

O

O

X [27] X [38]

! [41]

fd

a-ccsd(t)

cfour-ecc cfour-ncc gamess nwchem psi4 psi4-ccenergy

O O

X [44] X [44]

O

O O

O
! [42]

O

! [42] ! [36]

X [43]

X [45]

ccsdt-1a

cfour cfour-ecc cfour-ncc cfour-vcc gamess nwchem psi4

O O O

X [49] X [49] X [49]

O O O

O O

O

! [48]

O

! [47]

O

O

O

O

X [46]

X [46]

X [46]

X [46]

ccsdt-1b

cfour cfour-ecc cfour-ncc cfour-vcc gamess nwchem psi4

O O O

X [51] X [51] X [51]

O O O

O O

O

! [50]

O

O

O

O

O

X [46]

X [46]

X [46]

X [46]

ccsdt-2

cfour cfour-ecc cfour-ncc cfour-vcc gamess nwchem psi4

O O O

X [53] X [53] X [53]

O O O

O O

O

! [52]

fd

O

O

O

O

X [46]

X [46]

X [46]

X [46]

ccsdt-3

cfour cfour-ecc cfour-ncc cfour-vcc gamess nwchem psi4

O O O

X [56] X [56] X [56]

O O O

O O

O

! [55]

O

! [54]

O

O

O

O

X [46]

X [46]

X [46]

X [46]

ccsdt

cfour cfour-ecc cfour-ncc cfour-vcc gamess nwchem-tce psi4

O O O

X [58]

O

X [58]

O O O

O

O O

O

! [57]

O

O

O

O

O

O

X [46]

X [46]

O

O

O

O

X [46]

X [46]

ccsdt(q)

cfour-ncc

O

O

O

! [57]

ccsdtq

cfour-ncc

O

O

O

! [59]

pbe

cfour gamess nwchem psi4 psi4-scf
X [60]

O O

O
X [60]

O O

O
X [60]

O O

O
X [60]

O O

O
X [60]

O O

X [61]
X [60]

O O

X [61]

b3lyp

cfour gamess nwchem psi4 psi4-scf
X [60]

O O

O
X [60]

O O

O
X [60]

O O

O
X [60]

O O

O
X [60]

O O

X [61]
X [60]

O O

X [61]

b3lyp5

cfour gamess nwchem psi4 psi4-scf
X [60]

O O

O
X [60]

O O

O
X [60]

O O

O
X [60]

O O

O
X [60]

O O

X [61]
X [60]

O O

X [61]

Footnotes