DFMP2¶
Performs density-fitted MP2 computations for RHF/UHF/ROHF reference wavefunctions.
General¶
BASIS¶
Primary basis set
- Type: string
- Possible Values: basis string
- Default: NONE
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.
- Type: conv double
- Default: 0.0
DFMP2_P_TOLERANCE¶
Minimum error in the 2-norm of the P matrix for skeleton-core Fock matrix derivatives.
- Type: conv double
- Default: 0.0
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¶
Minimum absolute value below which integrals are neglected.
- Type: conv double
- Default: 0.0
MP2_OS_SCALE¶
OS Scale
- Type: double
- Default: 6.0/5.0
MP2_SS_SCALE¶
SS Scale
- Type: double
- Default: 1.0/3.0
MP2_TYPE¶
Algorithm to use for the MP2 computation
- Type: string
- Possible Values: DF, CONV
- Default: DF
OPDM_RELAX¶
Do relax the one-particle density matrix?
- Type: boolean
- Default: true
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