SCF¶
Performs self consistent field (Hartree-Fock and Density Functional Theory) computations. These are the starting points for most computations, so this code is called in most cases.
General Wavefunction Info¶
BASIS¶
Primary basis set
- Type: string
- Possible Values: basis string
- Default: No Default
DF_BASIS_SCF¶
Auxiliary basis set for SCF density fitting computations. Defaults to BASIS-JKFIT.
- Type: string
- Possible Values: basis string
- Default: No Default
INTS_TOLERANCE¶
Minimum absolute value below which TEI are neglected.
- Type: conv double
- Default: 0.0
REFERENCE¶
Reference wavefunction type
- Type: string
- Possible Values: RHF, ROHF, UHF, CUHF, RKS, UKS
- Default: RHF
SCF_MEM_SAFETY_FACTOR¶
Memory safety factor for allocating JK
- Type: double
- Default: 0.75
SCF_TYPE¶
What algorithm to use for the SCF computation
- Type: string
- Possible Values: DIRECT, DF, PK, OUT_OF_CORE, PS
- Default: PK
S_ORTHOGONALIZATION¶
SO orthogonalization: symmetric or canonical?
- Type: string
- Possible Values: SYMMETRIC, CANONICAL
- Default: SYMMETRIC
S_TOLERANCE¶
Minimum S matrix eigenvalue to be used before compensating for linear dependencies.
- Type: conv double
- Default: 1e-7
Convergence Control/Stabilization¶
DAMPING_CONVERGENCE¶
The density convergence threshold after which damping is no longer performed, if it is enabled. It is recommended to leave damping on until convergence, which is the default.
- Type: conv double
- Default: 1.0e-18
DAMPING_PERCENTAGE¶
The amount (percentage) of damping to apply to the early density updates. 0 will result in a full update, 100 will completely stall the update. A value around 20 (which corresponds to 20% of the previous iteration’s density being mixed into the current density) could help to solve problems with oscillatory convergence.
- Type: double
- Default: 100.0
DIIS_MAX_VECS¶
Maximum number of error vectors stored for DIIS extrapolation
- Type: integer
- Default: 10
DIIS_MIN_VECS¶
Minimum number of error vectors stored for DIIS extrapolation
- Type: integer
- Default: 2
DIIS_START¶
The minimum iteration to start storing DIIS vectors
- Type: integer
- Default: 1
D_CONVERGENCE¶
Convergence criterion for SCF density.
- Type: conv double
- Default: 1e-8
E_CONVERGENCE¶
Convergence criterion for SCF energy.
- Type: conv double
- Default: 1e-8
Fractional Occupation UHF/UKS¶
FRAC_OCC¶
The absolute indices of occupied orbitals to fractionally occupy (+/- for alpha/beta)
- Type: array
- Default: No Default
FRAC_RENORMALIZE¶
Do renormalize C matrices prior to writing to checkpoint?
- Type: boolean
- Default: true
FRAC_START¶
The iteration to start fractionally occupying orbitals (or 0 for no fractional occupation)
- Type: integer
- Default: 0
)Environmental Effects¶
PERTURB_MAGNITUDE¶
Size of the perturbation
- Type: double
- Default: 0.0
PERTURB_WITH¶
The operator used to perturb the Hamiltonian, if requested
- Type: string
- Possible Values: DIPOLE_X, DIPOLE_Y, DIPOLE_Z
- Default: DIPOLE_X
DFSCF Algorithm¶
DF_INTS_NUM_THREADS¶
Number of threads for integrals (may be turned down if memory is an issue). 0 is blank
- Type: integer
- Default: 0
SAD Guess Algorithm¶
SAD_D_CONVERGENCE¶
Convergence criterion for SCF density in SAD Guess.
- Type: conv double
- Default: 1e-5
SAD_E_CONVERGENCE¶
Convergence criterion for SCF energy in SAD Guess.
- Type: conv double
- Default: 1e-5
DFT¶
DFT_BASIS_TOLERANCE¶
DFT basis cutoff.
- Type: conv double
- Default: 1.0e-12
DFT_BS_RADIUS_ALPHA¶
Factor for effective BS radius in radial grid.
- Type: double
- Default: 1.0
DFT_CUSTOM_FUNCTIONAL¶
A custom DFT functional object (built by Python or NULL/None)
- Type: python
- Default: No Default
DFT_FUNCTIONAL¶
The DFT combined functional name, e.g. B3LYP, or GEN to use a python reference to a custom functional specified by DFT_CUSTOM_FUNCTIONAL.
- Type: string
- Default: No Default
DFT_NUCLEAR_SCHEME¶
Nuclear Scheme.
- Type: string
- Possible Values: TREUTLER, BECKE, NAIVE, STRATMANN
- Default: TREUTLER
DFT_RADIAL_POINTS¶
Number of radial points.
- Type: integer
- Default: 99
DFT_RADIAL_SCHEME¶
Radial Scheme.
- Type: string
- Possible Values: TREUTLER, BECKE, MULTIEXP, EM, MURA
- Default: TREUTLER
DFT_SPHERICAL_POINTS¶
Number of spherical points (A Lebedev number).
- Type: integer
- Default: 302
DFT_SPHERICAL_SCHEME¶
Spherical Scheme.
- Type: string
- Possible Values: LEBEDEV
- Default: LEBEDEV
Expert General Wavefunction Info¶
Expert Parallel Runtime¶
DISTRIBUTED_MATRIX¶
The dimension sizes of the distributed matrix
- Type: array
- Default: No Default
PROCESS_GRID¶
The dimension sizes of the processor grid
- Type: array
- Default: No Default
Expert Misc.¶
Expert DFSCF Algorithm¶
DF_FITTING_CONDITION¶
Fitting Condition
- Type: double
- Default: 1.0e-12
DF_INTS_IO¶
IO caching for CP corrections, etc
- Type: string
- Possible Values: NONE, SAVE, LOAD
- Default: NONE
Expert SAD Guess Algorithm¶
SAD_CHOL_TOLERANCE¶
SAD Guess Cholesky Cutoff (for eliminating redundancies).
- Type: conv double
- Default: 1e-7
SAD_F_MIX_START¶
SAD Guess F-mix Iteration Start
- Type: integer
- Default: 50
SAD_MAXITER¶
Maximum number of SAD guess iterations
- Type: integer
- Default: 50
Expert DFT¶
DFT_BLOCK_MAX_POINTS¶
The maximum number of grid points per evaluation block.
- Type: integer
- Default: 5000
DFT_BLOCK_MAX_RADIUS¶
The maximum radius to terminate subdivision of an octree block [au].
- Type: double
- Default: 3.0
DFT_BLOCK_MIN_POINTS¶
The minimum number of grid points per evaluation block.
- Type: integer
- Default: 1000
DFT_BLOCK_SCHEME¶
The blocking scheme for DFT.
- Type: string
- Possible Values: NAIVE, OCTREE
- Default: OCTREE
DFT_GRID_NAME¶
The DFT grid specification, such as SG1.
- Type: string
- Possible Values: SG1
- Default: No Default
DFT_PRUNING_ALPHA¶
Spread alpha for logarithmic pruning.
- Type: double
- Default: 1.0
DFT_PRUNING_SCHEME¶
Pruning Scheme.
- Type: string
- Possible Values: FLAT, P_GAUSSIAN, D_GAUSSIAN, P_SLATER, D_SLATER, LOG_GAUSSIAN, LOG_SLATER
- Default: FLAT