ADMM_BASIS
Section of basis set information for ADMM calculations. [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- BASIS_SET
Type: string
Aliases: ORBITAL_BASIS_SET, ORB_BASIS
Usage: BASIS_SET DZVPDescription: The contracted Gaussian basis set
- BASIS_SET_FILE_NAME
Type: string
Default: BASIS_SET
Usage: BASIS_SET_FILE_NAMEDescription: Name of the basis set file, may include a path
- BASIS_TYPE
Type: enum
Default: GAUSSIAN
Usage: BASIS_TYPE (GAUSSIAN|GEOMETRICAL_GTO|CONTRACTED_GTO|SLATER|NUMERICAL)Description: Basis set type
Valid values:
GAUSSIANGaussian type orbitalsGEOMETRICAL_GTOGeometrical Gaussian type orbitalsCONTRACTED_GTOContracted Gaussian type orbitalsSLATERSlater-type orbitalsNUMERICALNumerical basis type
- D_EXPONENTS
Type: real[ ]
Usage: D_EXPONENTS 1.0 2.0 …Description: Exponents for d functions
- D_QUANTUM_NUMBERS
Type: integer[ ]
Usage: D_QUANTUM_NUMBERS 3 4 …Description: Main quantum numbers for d functions
- EPS_EIGENVALUE
Type: real
Default: 1.00000000E-012
Usage: EPS_EIGENVALUE realDescription: Cutoff of overlap matrix eigenvalues included into basis
- F_EXPONENTS
Type: real[ ]
Usage: F_EXPONENTS 1.0 2.0 …Description: Exponents for f functions
- F_QUANTUM_NUMBERS
Type: integer[ ]
Usage: F_QUANTUM_NUMBERS 4 5 …Description: Main quantum numbers for f functions
- GEOMETRICAL_FACTOR
Type: real
Default: 2.60000000E+000
Usage: GEOMETRICAL_FACTOR realDescription: Geometrical basis: factor C in a*C^k
- GEO_START_VALUE
Type: real
Default: 1.60000000E-002
Usage: GEO_START_VALUE realDescription: Geometrical basis: starting value a in a*C^k
- GRID_POINTS
Type: integer
Default: 400
Usage: GRID_POINTS integerDescription: Number of radial grid points
- NUM_GTO
Type: integer[ ]
Default: -1
Usage: NUM_GTO 5 5 5Description: Number of Gaussian type functions for s, p, d, …
- NUM_SLATER
Type: integer[ ]
Default: -1
Usage: NUM_SLATER 5 5 5Description: Number of Slater type functions for s, p, d, …
- P_EXPONENTS
Type: real[ ]
Usage: P_EXPONENTS 1.0 2.0 …Description: Exponents for p functions
- P_QUANTUM_NUMBERS
Type: integer[ ]
Usage: P_QUANTUM_NUMBERS 2 3 …Description: Main quantum numbers for p functions
- QUADRATURE
Type: enum
Default: GC_LOG
Usage: QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)Description: Algorithm to construct the atomic radial grids
Valid values:
GC_SIMPLEGauss-Chebyshev quadratureGC_TRANSFORMEDTransformed Gauss-Chebyshev quadratureGC_LOGLogarithmic transformed Gauss-Chebyshev quadrature
- START_INDEX
Type: integer[ ]
Default: 0
Usage: START_INDEX 0 2 5 4Description: Starting index for Geometrical Basis sets
- S_EXPONENTS
Type: real[ ]
Usage: S_EXPONENTS 1.0 2.0 …Description: Exponents for s functions
- S_QUANTUM_NUMBERS
Type: integer[ ]
Usage: S_QUANTUM_NUMBERS 1 2 …Description: Main quantum numbers for s functions