GEOMETRICAL_RESPONSE_BASIS
Calculate a response basis set based on a set of geometrical exponents [Edit on GitHub]
Subsections
Keywords
Keyword descriptions
- SECTION_PARAMETERS
Type: enum
Default: HIGH
Lone keyword: SILENT
Usage: silentDescription: Level starting at which this property is printed
Valid values:
ONOFFSILENTLOWMEDIUMHIGHDEBUG
- ADD_LAST
Type: enum
Default: NO
Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)Description: If the last iteration should be added, and if it should be marked symbolically (with lowercase letter l) or with the iteration number. Not every iteration level is able to identify the last iteration early enough to be able to output. When this keyword is activated all iteration levels are checked for the last iteration step.
Valid values:
NODo not mark last iteration specificallyNUMERICMark last iteration with its iteration numberSYMBOLICMark last iteration with lowercase letter l
- COMMON_ITERATION_LEVELS
Type: integer
Default: 0
Usage: COMMON_ITERATION_LEVELSDescription: How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file)
- CONFINEMENT
Type: real
Default: 8.00000000E+000
Usage: CONFINEMENT realDescription: Onset value of barrier confinement potential [Bohr]
- DELTA_CHARGE
Type: real
Default: 5.00000000E-002
Usage: DELTA_CHARGE realDescription: Variation of charge used in finite difference calculation
- DERIVATIVES
Type: integer
Default: 3
Usage: DERIVATIVES integerDescription: Number of wavefunction derivatives to calculate
- EXTENSION_BASIS
Type: integer[ ]
Default: -1
Usage: EXTENSION_BASIS 4 3 2 1Description: Number of basis functions for s, p, d, … for the extension set
- FILENAME
Type: string
Default: __STD_OUT__
Usage: FILENAME ./filenameDescription: controls part of the filename for output. use __STD_OUT__ (exactly as written here) for the screen or standard logger. use filename to obtain projectname-filename. use ./filename to get filename. A middle name (if present), iteration numbers and extension are always added to the filename. if you want to avoid it use =filename, in this case the filename is always exactly as typed. Please note that this can lead to clashes of filenames.
- GEOMETRICAL_FACTOR
Type: real
Default: 2.30000000E+000
Usage: GEOMETRICAL_FACTOR realDescription: Geometrical basis: factor C in a*C^k (initial value for optimization)
- GEO_START_VALUE
Type: real
Default: 6.00000000E-002
Usage: GEO_START_VALUE realDescription: Geometrical basis: starting value a in a*C^k (initial value for optimization)
- GRID_POINTS
Type: integer
Default: 400
Usage: GRID_POINTS integerDescription: Number of radial grid points
- LOG_PRINT_KEY
Type: logical
Default: F
Lone keyword: T
Usage: LOG_PRINT_KEYDescription: This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
- NAME_BODY
Type: string[ ]
Default: GRB
Usage: NAME_BODYDescription: Specifies the body of the basis set name
- NUM_GTO_CORE
Type: integer
Default: -1
Usage: NUM_GTO_CORE 6Description: Number of Gaussian type functions for s, p, d, … for the main body of the basis
- NUM_GTO_EXTENDED
Type: integer
Default: -1
Usage: NUM_GTO_EXTENDED 4Description: Number of Gaussian type functions for s, p, d, … for the extension set
- NUM_GTO_POLARIZATION
Type: integer
Default: -1
Usage: NUM_GTO_POLARIZATION 4Description: Number of Gaussian type functions for the polarization set
- 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
- __CONTROL_VAL
Type: integer
Default: 8Description: hidden parameter that controls storage, printing,… of the print_key