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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

DF_BASIS_MP2

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

  • 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

Minimum absolute value below which integrals are neglected.

MP2_OS_SCALE

OS Scale

  • Type: double
  • Default: 6.0/5.0

MP2_SS_SCALE

SS Scale

  • Type: double
  • Default: 1.0/3.0

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

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