LMP2¶
Performs local MP2 computations for RHF reference functions.
General¶
DF_BASIS_MP2¶
Auxiliary basis set for MP2 density fitting calculations
- Type: string
- Possible Values: basis string
- Default: No Default
DF_LMP2¶
Do use density fitting? Turned on with specification of fitting basis.
- Type: boolean
- Default: true
DIIS_MAX_VECS¶
Maximum number of error vectors stored for DIIS extrapolation
- Type: integer
- Default: 5
DIIS_START_ITER¶
Iteration at which to start DIIS extrapolation
- Type: integer
- Default: 3
DISTANT_PAIR_CUTOFF¶
Distant pair cutoff
- Type: double
- Default: 8.0
DOMAIN_PRINT_EXIT¶
Do exit after printing the domains?
- Type: boolean
- Default: false
E_CONVERGENCE¶
Convergence criterion for energy (change). See Table Post-SCF Convergence for default convergence criteria for different calculation types.
- Type: conv double
- Default: 1e-8
FOCK_TOLERANCE¶
Minimum absolute value below which parts of the Fock matrix are skipped.
- Type: conv double
- Default: 1e-2
INTS_TOLERANCE¶
Minimum absolute value below which integrals are neglected.
- Type: conv double
- Default: 1e-7
LOCAL_CUTOFF¶
Localization cutoff
- Type: double
- Default: 0.02
MP2_OS_SCALE¶
The scale factor used for opposite-spin pairs in SCS computations
- Type: double
- Default: 6.0/5.0
MP2_SS_SCALE¶
The scale factor used for same-spin pairs in SCS computations
- Type: double
- Default: 1.0/3.0
NEGLECT_DISTANT_PAIR¶
Do neglect distant pairs?
- Type: boolean
- Default: true
R_CONVERGENCE¶
Convergence criterion for T2 amplitudes (RMS change).
- Type: conv double
- Default: 1e-5
SCREEN_INTS¶
Do screen integrals?
- Type: boolean
- Default: false