corl_xtpl_helgaker_2¶
- qcdb.corl_xtpl_helgaker_2(mtdname, zLO, valueLO, zHI, valueHI, verbose=1)[source]¶
Extrapolation scheme for correlation energies with two adjacent zeta-level bases. Used by
qcdb.cbs(). Halkier, Helgaker, Jorgensen, Klopper, Koch, Olsen, & Wilson, Chem. Phys. Lett. 286 (1998) 243-252\[E_{\textrm{corl}}^X = E_{\textrm{corl}}^{\infty} + \beta X^{-3}\]- Parameters:
mtdname (
str) – Method name (e.g., ‘MP2’) used in summary printing.zLO (
int) – Zeta number of the smaller basis set in 2-point extrapolation.valueLO (
Union[float,ndarray]) – Energy, gradient, or Hessian value at the smaller basis set in 2-point extrapolation.zHI (
int) – Zeta number of the larger basis set in 2-point extrapolation. Must be zLO + 1.valueHI (
Union[float,ndarray]) – Energy, gradient, or Hessian value at the larger basis set in 2-point extrapolation.verbose (
int) – Controls volume of printing.
- Returns:
Eponymous function applied to input zetas and values; type from valueLO.
- Return type:
Examples
>>> # [1] CISD extrapolation >>> qcdb.energy(qcdb.cbs, corl_wfn='cisd', corl_basis='cc-pV[DT]Z', corl_scheme=qcdb.corl_xtpl_helgaker_2)
