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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 a JKFIT basis.

  • Type: string
  • Possible Values: basis string
  • Default: No Default

DF_SCF_GUESS

Use DF integrals tech to converge the SCF before switching to a conventional tech

GUESS

The type of guess orbitals. Defaults to CORE except for geometry optimizations, in which case READ becomes the default after the first geometry step.

  • Type: string
  • Possible Values: CORE, GWH, SAD, READ
  • Default: CORE

INTS_TOLERANCE

Minimum absolute value below which TEI are neglected.

MOLDEN_WRITE

Do write a MOLDEN output file? If so, the filename will end in .molden, and the prefix is determined by WRITER_FILE_LABEL (if set), or else by the name of the output file plus the name of the current molecule.

REFERENCE

Reference wavefunction type

  • Type: string
  • Possible Values: RHF, ROHF, UHF, CUHF, RKS, UKS
  • Default: RHF

SAVE_JK

Keep JK object for later use?

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. See Table SCF Convergence & Algorithm for default algorithm for different calculation types.

  • Type: string
  • Possible Values: DIRECT, DF, PK, OUT_OF_CORE
  • 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.

Convergence Control/Stabilization

BASIS_GUESS

Accelerate convergence by performing a preliminary scf with this small basis set followed by projection into the full target basis. A value of TRUE turns on projection using the 3-21G small basis set.

  • Type: string
  • Default: FALSE

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.

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

DF_BASIS_GUESS

When BASIS_GUESS is active, run the preliminary scf in density-fitted mode with this as fitting basis for the small basis set. A value of TRUE turns on density fitting with the cc-pVDZ-RI basis set (when available for all elements).

DIIS

Do use DIIS extrapolation to accelerate convergence?

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, which is defined as the RMS value of the orbital gradient. See Table SCF Convergence & Algorithm for default convergence criteria for different calculation types.

E_CONVERGENCE

Convergence criterion for SCF energy. See Table SCF Convergence & Algorithm for default convergence criteria for different calculation types.

FAIL_ON_MAXITER

Fail if we reach maxiter without converging?

MAXITER

Maximum number of iterations

  • Type: integer
  • Default: 100

MOM_OCC

The absolute indices of orbitals to excite from in MOM (+/- for alpha/beta)

  • Type: array
  • Default: No Default

MOM_START

The iteration to start MOM on (or 0 for no MOM)

  • Type: integer
  • Default: 0

MOM_VIR

The absolute indices of orbitals to excite to in MOM (+/- for alpha/beta)

  • Type: array
  • Default: No Default

STABILITY_ANALYSIS

Whether to perform stability analysis after convergence. NONE prevents analysis being performed. CHECK will print out the analysis of the wavefunction stability at the end of the computation. FOLLOW will perform the analysis and, if a totally symmetric instability is found, will attemp to follow the eigenvector and re-run the computations to find a stable solution.

  • Type: string
  • Possible Values: NONE, CHECK, FOLLOW
  • Default: NONE

Fractional Occupation UHF/UKS

FRAC_DIIS

Do use DIIS extrapolation to accelerate convergence in frac?

FRAC_LOAD

Do recompute guess from stored orbitals?

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?

FRAC_START

The iteration to start fractionally occupying orbitals (or 0 for no fractional occupation)

  • Type: integer
  • Default: 0

FRAC_VAL

The occupations of the orbital indices specified above (0.0\ge occ \ge 1.0)

  • Type: array
  • Default: No Default

Environmental Effects

EXTERN

An ExternalPotential (built by Python or NULL/None)

  • Type: python
  • Default: No Default

ONEPOT_GRID_READ

Read an external potential from the .dx file?

PERTURB_H

Do perturb the Hamiltonian?

PERTURB_MAGNITUDE

Size of the perturbation (applies only to dipole perturbations)

  • 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, EMBPOT, SPHERE, DX
  • Default: DIPOLE_X

PHI_POINTS

Number of azimuthal grid points for sphereical potential integration

  • Type: integer
  • Default: 360

RADIUS

Radius (bohr) of a hard-sphere external potential

  • Type: double
  • Default: 10.0

R_POINTS

Number of radial grid points for sphereical potential integration

  • Type: integer
  • Default: 100

THETA_POINTS

Number of colatitude grid points for sphereical potential integration

  • Type: integer
  • Default: 360

THICKNESS

Thickness (bohr) of a hard-sphere external potential

  • Type: double
  • Default: 20.0

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.

SAD_E_CONVERGENCE

Convergence criterion for SCF energy in SAD Guess.

DFT

DFT_ALPHA

The DFT Exact-exchange parameter

  • Type: double
  • Default: 0.0

DFT_BASIS_TOLERANCE

DFT basis cutoff.

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_DISPERSION_PARAMETERS

Parameters defining the dispersion correction. See Table -D Functionals for default values and Table Dispersion Corrections for the order in which parameters are to be specified in this array option.

  • Type: array
  • 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_OMEGA

The DFT Range-separation parameter

  • Type: double
  • Default: 0.0

DFT_RADIAL_POINTS

Number of radial points.

  • Type: integer
  • Default: 75

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 Points number).

  • Type: integer
  • Default: 302

DFT_SPHERICAL_SCHEME

Spherical Scheme.

  • Type: string
  • Possible Values: LEBEDEV
  • Default: LEBEDEV

Expert General Wavefunction Info

WFN

Wavefunction type

  • Type: string
  • Possible Values: SCF
  • Default: SCF

Expert Convergence Control/Stabilization

FOLLOW_STEP_SCALE

When using STABILITY_ANALYSIS = FOLLOW, how much to scale the step along the eigenvector by.

  • Type: double
  • Default: 0.5

Expert Parallel Runtime

DISTRIBUTED_MATRIX

The dimension sizes of the distributed matrix

  • Type: array
  • Default: No Default

PARALLEL

Do run in parallel?

PROCESS_GRID

The dimension sizes of the processor grid

  • Type: array
  • Default: No Default

TILE_SZ

The tile size for the distributed matrices

  • Type: integer
  • Default: 512

Expert Misc.

SAPT

Are going to do SAPT? If so, what part?

  • Type: string
  • Possible Values: FALSE, 2-DIMER, 2-MONOMER_A, 2-MONOMER_B, 3-TRIMER, 3-DIMER_AB, 3-DIMER_BC, 3-DIMER_AC, 3-MONOMER_A, 3-MONOMER_B, 3-MONOMER_C
  • Default: FALSE

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).

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

SAD_PRINT

The amount of SAD information to print to the output

  • Type: integer
  • Default: 0

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

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