xtpl_highest_1

qcdb.xtpl_highest_1(mtdname, zHI, valueHI, verbose=1)[source]

Scheme for total or correlation energies with a single basis or the highest zeta-level among an array of bases. Used by qcdb.cbs().

\[E_{\textrm{total}}^X = E_{\textrm{total}}^X\]
Parameters:

  • mtdname (str) – Method name (e.g., ‘mp2’) used in summary printing.

  • zHI (int) – Zeta number of the basis set.

  • valueHI (Union[float, ndarray]) – Energy, gradient, or Hessian value at the basis set.

  • verbose (int) – Controls volume of printing.

Returns:

Eponymous function applied to input zetas and values; type from valueHI.

Return type:

float or numpy.ndarray

Examples

>>> # [1] Fancy way to get HF/cc-pCVQZ
>>> qcdb.energy(qcdb.cbs, scf_wfn='hf', scf_basis='cc-pcvqz', scf_scheme=qcdb.xtpl_highest_1)