DFMP2

Performs density-fitted MP2 computations for RHF/UHF/ROHF reference wavefunctions.

General

BASIS

Primary basis set

DFMP2_MEM_FACTOR

% of memory for DF-MP2 three-index buffers

  • Type: double

  • Default: 0.9

DFMP2_P2_TOLERANCE

Minimum error in the 2-norm of the P(2) matrix for corrections to Lia and P.

DFMP2_P_TOLERANCE

Minimum error in the 2-norm of the P matrix for skeleton-core Fock matrix derivatives.

DF_BASIS_MP2

Auxiliary basis set for MP2 density fitting computations. Defaults to a RI basis.

  • Type: string

  • Possible Values: basis string

  • Default: No Default

DF_INTS_NUM_THREADS

Number of threads to compute integrals with. 0 is wild card

  • Type: integer

  • Default: 0

INTS_TOLERANCE

Schwarz screening threshold. Mininum absolute value below which TEI are neglected.

MP2_OS_SCALE

OS Scale

  • Type: double

  • Default: 6.0

MP2_SS_SCALE

SS Scale

  • Type: double

  • Default: 1.0

ONEPDM

Do compute one-particle density matrix?

OPDM_RELAX

Do relax the one-particle density matrix?

Expert

DF_INTS_IO

IO caching for CP corrections, etc

  • Type: string

  • Possible Values: NONE, SAVE, LOAD

  • Default: NONE

MADMP2_SLEEP

A helpful option, used only in debugging the MADNESS version

  • Type: integer

  • Default: 0