manual   quickstart   instguide   update   basis

Next: 23.8 Spin-component scaled MP2 Up: 23 MØLLER PLESSET PERTURBATION Previous: 23.6 CPHF for gradients,   Contents   Index   PDF


23.7 Density-fitting MP2 (DF-MP2, RI-MP2)

DF-MP2,options

invokes the density fitted MP2 program. The present implementation works only without symmetry. RI-MP2 is an alias for the command DF-MP2.

The following options can be specified:

BASIS_MP2=basis:
Fitting basis set. basis can either refer to a basis set defined in a BASIS block, or to a default fitting basis set (only available for correlation consistent basis sets). If a correlation consistent orbital basis set is used, the corresponding MP2 fitting basis is generated by default. In all other cases, the fitting basis must be defined.
THRAO=value:
Screening threshold for 3-index integrals in the AO basis
THRMO=value:
Screening threshold for 3-index integrals in the MO basis
THROV=value:
Screening threshold for 2-index integrals of fitting basis.
THRPROD=value:
Screening product threshold for first half transformation.
SPARSE=value:
If Non-zero, use sparse algorithm in second-half transformation (default).

See section 15 for a more general description of density fitting. Expectation values and gradients can also be computed with DF-MP2.



Next: 23.8 Spin-component scaled MP2 Up: 23 MØLLER PLESSET PERTURBATION Previous: 23.6 CPHF for gradients,   Contents   Index   PDF

manual   quickstart   instguide   update   basis

molpro@molpro.net 2018-04-20