SCF
Parameters needed to perform an SCF run. [Edit on GitHub]
Keywords
Keyword descriptions
- ADDED_MOS
Type: integer[ ]
Default: 0
Usage: ADDED_MOSDescription: Number of additional molecular orbitals added for each spin channel. This is commonly needed for smearing, excited-state, or post-Hartree-Fock calculations. Use -1 to add all available orbitals.
- CHOLESKY
Type: enum
Default: RESTORE
Usage: CHOLESKY REDUCEDescription: If the cholesky method should be used for computing the inverse of S, and in this case calling which Lapack routines
Valid values:
OFFThe cholesky algorithm is not usedREDUCEReduce is calledRESTOREReduce is replaced by two restoreINVERSERestore uses operator multiply by inverse of the triangular matrixINVERSE_DBCSRLike inverse, but matrix stored as dbcsr, sparce matrix algebra used when possible
- EPS_DIIS
Type: real
Default: 1.00000000E-001
Usage: EPS_DIIS 5.0e-2Description: Threshold on the convergence to start using DIAG/DIIS or OT/DIIS. Default for OT/DIIS is never to switch.
- EPS_EIGVAL
Type: real
Default: 1.00000000E-005
Usage: EPS_EIGVAL 1.0Description: Throw away linear combinations of basis functions with a small eigenvalue in S
- EPS_LUMO
Type: real
Default: 1.00000000E-005
Aliases: EPS_LUMOS
Usage: EPS_LUMO 1.0E-6Description: Target accuracy for the calculation of the LUMO energies with the OT eigensolver.
- EPS_SCF
Type: real
Default: 1.00000000E-005
Usage: EPS_SCF 1.e-6Description: Target convergence threshold for the inner SCF cycle.
- EPS_SCF_HISTORY
Type: real
Default: 0.00000000E+000
Aliases: EPS_SCF_HIST
Lone keyword: 1.00000000E-005
Usage: EPS_SCF_HISTORY 1.e-5Description: Target accuracy for the SCF convergence after the history pipeline is filled.
- FORCE_SCF_CALCULATION
Type: logical
Default: F
Lone keyword: T
Usage: FORCE_SCF_CALCULATION logical_valueDescription: Request a SCF type solution even for nonSCF methods.
- IGNORE_CONVERGENCE_FAILURE
Type: logical
Default: F
Lone keyword: T
Usage: IGNORE_CONVERGENCE_FAILURE logical_valueDescription: If true, only a warning is issued if an SCF iteration has not converged. By default, a run is aborted if the required convergence criteria have not been achieved.
- LEVEL_SHIFT
Type: real
Default: 0.00000000E+000 [hartree]
Aliases: LSHIFT
Usage: LEVEL_SHIFT 0.1Description: Use level shifting to improve convergence
- MAX_DIIS
Type: integer
Default: 4
Aliases: MAX_DIIS_BUFFER_SIZE
Usage: MAX_DIIS 3Description: Maximum number of DIIS vectors to be used
- MAX_ITER_LUMO
Type: integer
Default: 299
Aliases: MAX_ITER_LUMOS
Usage: MAX_ITER_LUMO 100Description: Maximum number of iterations for the calculation of the LUMO energies with the OT eigensolver.
- MAX_SCF
Type: integer
Default: 50
Usage: MAX_SCF 200Description: Maximum number of inner SCF iterations for one electronic optimization.
- MAX_SCF_HISTORY
Type: integer
Default: 0
Aliases: MAX_SCF_HIST
Lone keyword: 1
Usage: MAX_SCF_HISTORY 1Description: Maximum number of SCF iterations after the history pipeline is filled
- NCOL_BLOCK
Type: integer
Default: 32
Usage: NCOL_BLOCK 31Description: Sets the number of columns in a scalapack block
- NROW_BLOCK
Type: integer
Default: 32
Usage: NROW_BLOCK 31Description: sets the number of rows in a scalapack block
- ROKS_F
Type: real
Default: 5.00000000E-001
Aliases: F_ROKS
Usage: ROKS_F 1/2Description: Allows to define the parameter f for the general ROKS scheme.
- ROKS_PARAMETERS
Type: real[6]
Default: -5.00000000E-001 1.50000000E+000 5.00000000E-001 5.00000000E-001 1.50000000E+000 -5.00000000E-001
Aliases: ROKS_PARAMETER
Usage: ROKS_PARAMETERS 1/2 1/2 1/2 1/2 1/2 1/2Description: Allows to define all parameters for the high-spin ROKS scheme explicitly. The full set of 6 parameters has to be specified in the order acc, bcc, aoo, boo, avv, bvv
- ROKS_SCHEME
Type: enum
Default: HIGH-SPIN
Usage: ROKS_SCHEME HIGH-SPINDescription: Selects the ROKS scheme when ROKS is applied.
Valid values:
GENERALHIGH-SPIN
- SCF_GUESS
Type: enum
Default: ATOMIC
Usage: SCF_GUESS RESTARTDescription: Selects how the initial wavefunction or density matrix is generated.
Valid values:
ATOMICGenerate an atomic density using the atomic code and internal default valuesRESTARTUse the RESTART file as an initial guess (and ATOMIC if not present).RANDOMUse random wavefunction coefficients.COREDiagonalize the core hamiltonian for an initial guess.HISTORY_RESTARTExtrapolated from previous RESTART files.MOPACUse same guess as MOPAC for semi-empirical methods or a simple diagonal density matrix for other methodsEHTUse the EHT (gfn0-xTB) code to generate an initial wavefunction.SPARSEGenerate a sparse wavefunction using the atomic code (for OT based methods)NONESkip initial guess (only for non-self consistent methods).