OMP3¶
Performs orbital-optimized MP3 computations.
General¶
CACHELEVEL¶
Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g.,
integrals) may be held in the cache.
- Type: integer
- Default: 2
CC_MAXITER¶
Maximum number of iterations to determine the amplitudes
- Type: integer
- Default: 50
DIIS_MAX_VECS¶
Number of vectors used in DIIS
- Type: integer
- Default: 4
DO_LEVEL_SHIFT¶
Do apply level shifting to aid convergence
- Type: boolean
- Default: false
DO_SCS¶
Do perform spin-component-scaled OMP3 (SCS-OMP3)? In all computation, SCS-OMP3 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SCS-OMP3, one needs to set ‘DO_SCS’ to true
- Type: boolean
- Default: false
DO_SOS¶
Do perform spin-opposite-scaled OMP3 (SOS-OMP3)? In all computation, SOS-OMP3 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SOS-OMP3, one needs to set ‘DO_SOS’ to true
- Type: boolean
- Default: false
E3_SCALE¶
Scaling value for 3rd order energy correction (S. Grimme, Vol. 24, pp. 1529, J. Comput. Chem.)
- Type: double
- Default: 0.25
E_CONVERGENCE¶
Convergence criterion for energy.
- Type: conv double
- Default: 1e-8
HESS_TYPE¶
Type Hessian matrix will be used in orbital optimization procedure
- Type: string
- Possible Values: NONE
- Default: NONE
LEVEL_SHIFT¶
Level shift parameter
- Type: double
- Default: 0.02
LINEQ_SOLVER¶
The solver will be used for simultaneous linear equations.
- Type: string
- Possible Values: CDGESV, FLIN, POPLE
- Default: CDGESV
MAX_MOGRAD_CONVERGENCE¶
Convergence criterion for maximum orbital gradient
- Type: conv double
- Default: 1e-4
MO_MAXITER¶
Maximum number of iterations to determine the orbitals
- Type: integer
- Default: 50
MO_READ¶
Do read coefficient matrices from external files of a previous OMP2 or OMP3 computation?
- Type: boolean
- Default: false
MO_STEP_MAX¶
Maximum step size in orbital-optimization procedure
- Type: double
- Default: 0.5
MO_WRITE¶
Do write coefficient matrices to external files for direct reading MOs in a subsequent job?
- Type: boolean
- Default: false
MP2_OS_SCALE¶
MP2 opposite-spin scaling value
- Type: double
- Default: 6.0/5.0
MP2_SS_SCALE¶
MP2 same-spin scaling value
- Type: double
- Default: 1.0/3.0
MP3L_ENERGY¶
Do compute mp3l energy? In order to this option to be valid one should use “TPDM_ABCD_TYPE COMPUTE” option.
- Type: boolean
- Default: false
OMP3_ORBS_PRINT¶
Do print OMP3 orbital energies?
- Type: boolean
- Default: false
OPT_METHOD¶
The optimization algorithm
- Type: string
- Possible Values: MSD, DIIS
- Default: MSD
ORTH_TYPE¶
The algorithm for orthogonalization of MOs
- Type: string
- Possible Values: GS, MGS
- Default: MGS
RMS_MOGRAD_CONVERGENCE¶
Convergence criterion for RMS orbital gradient.
- Type: conv double
- Default: 1e-5
R_CONVERGENCE¶
Convergence criterion for amplitudes (residuals).
- Type: conv double
- Default: 1e-5
SCS_TYPE¶
Type of the SCS method
- Type: string
- Possible Values: SCS, SCSN, SCSVDW, SCSMI
- Default: SCS
SOS_SCALE2¶
Spin-opposite scaling (SOS) value for optimized-MP2 orbitals
- Type: double
- Default: 1.2
TPDM_ABCD_TYPE¶
How to take care of the TPDM VVVV-block. The COMPUTE option means it will be computed via an IC/OOC algoritm. The DIRECT option (default) means it will not be computed and stored, instead its contribution will be directly added to Generalized-Fock Matrix.
- Type: string
- Possible Values: DIRECT, COMPUTE
- Default: DIRECT