F12

Performs F12 computations for RHF reference wavefunctions.

General Options

CABS_BASIS

Choose a basis for Complementary Auxiliary Basis Set

  • Type: string

  • Default: No Default

CABS_SINGLES

Whether to compute the CABS Singles Correction

DF_BASIS_F12

Choose a density-fitting basis for integrals. For MP2_TYPE =DF, this is applied to non-F12 SCF and MP2 parts, too, regardless of DF_BASIS_SCF or DF_BASIS_MP2 .

  • Type: string

  • Possible Values: basis string

  • Default: No Default

F12_BETA

Set contracted Gaussian-type geminal beta value

  • Type: double

  • Default: 1.0

F12_READ_INTS

Whether to read-in stored integrals from previous computation

F12_SUBTYPE

For certain MP2_TYPE algorithms that have internal sub-algorithms depending on available memory or other hardware constraints, select a sub-algorithm Presently, MP2_TYPE=DF and MP2_TYPE=CONV can have INCORE and DISK selected. In future, AUTO will be added.

  • Type: string

  • Possible Values: INCORE, DISK

  • Default: INCORE

MP2_TYPE

Algorithm to use for MP2-F12 computation, conventional or density-fitted.

  • Type: string

  • Possible Values: DF, CONV

  • Default: DF