GEOMETRICAL_RESPONSE_BASIS

Calculate a response basis set based on a set of geometrical exponents [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

SECTION_PARAMETERS: enum = HIGH

Lone keyword: SILENT

Usage: silent

Valid values:

  • ON

  • OFF

  • SILENT

  • LOW

  • MEDIUM

  • HIGH

  • DEBUG

Level starting at which this property is printed [Edit on GitHub]

ADD_LAST: enum = NO

Usage: ADD_LAST (NO|NUMERIC|SYMBOLIC)

Valid values:

  • NO Do not mark last iteration specifically

  • NUMERIC Mark last iteration with its iteration number

  • SYMBOLIC Mark last iteration with lowercase letter l

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. [Edit on GitHub]

COMMON_ITERATION_LEVELS: integer = 0

Usage: COMMON_ITERATION_LEVELS

How many iterations levels should be written in the same file (no extra information about the actual iteration level is written to the file) [Edit on GitHub]

CONFINEMENT: real = 8.00000000E+000

Usage: CONFINEMENT real

Onset value of barrier confinement potential [Bohr] [Edit on GitHub]

DELTA_CHARGE: real = 5.00000000E-002

Usage: DELTA_CHARGE real

Variation of charge used in finite difference calculation [Edit on GitHub]

DERIVATIVES: integer = 3

Usage: DERIVATIVES integer

Number of wavefunction derivatives to calculate [Edit on GitHub]

EXTENSION_BASIS: integer = -1

Usage: EXTENSION_BASIS 4 3 2 1

Number of basis functions for s, p, d, … for the extension set [Edit on GitHub]

FILENAME: string = __STD_OUT__

Usage: FILENAME ./filename

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. [Edit on GitHub]

GEOMETRICAL_FACTOR: real = 2.30000000E+000

Usage: GEOMETRICAL_FACTOR real

Geometrical basis: factor C in a*C^k (initial value for optimization) [Edit on GitHub]

GEO_START_VALUE: real = 6.00000000E-002

Usage: GEO_START_VALUE real

Geometrical basis: starting value a in a*C^k (initial value for optimization) [Edit on GitHub]

GRID_POINTS: integer = 400

Usage: GRID_POINTS integer

Number of radial grid points [Edit on GitHub]

LOG_PRINT_KEY: logical = F

Lone keyword: T

Usage: LOG_PRINT_KEY

This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written) [Edit on GitHub]

NAME_BODY: string = GRB

Usage: NAME_BODY

Specifies the body of the basis set name [Edit on GitHub]

NUM_GTO_CORE: integer = -1

Usage: NUM_GTO 6

Number of Gaussian type functions for s, p, d, … for the main body of the basis [Edit on GitHub]

NUM_GTO_EXTENDED: integer = -1

Usage: NUM_GTO 4

Number of Gaussian type functions for s, p, d, … for the extension set [Edit on GitHub]

NUM_GTO_POLARIZATION: integer = -1

Usage: NUM_GTO 4

Number of Gaussian type functions for the polarization set [Edit on GitHub]

QUADRATURE: enum = GC_LOG

Usage: QUADRATURE (GC_SIMPLE|GC_TRANSFORMED|GC_LOG)

Valid values:

  • GC_SIMPLE Gauss-Chebyshev quadrature

  • GC_TRANSFORMED Transformed Gauss-Chebyshev quadrature

  • GC_LOG Logarithmic transformed Gauss-Chebyshev quadrature

Algorithm to construct the atomic radial grids [Edit on GitHub]

__CONTROL_VAL: integer = 8

hidden parameter that controls storage, printing,… of the print_key [Edit on GitHub]