GCP_POTENTIAL
References: Kruse2012
This section combines geometrical counterpoise potentials. This is a simple empirical pair potential to correct for BSSE. [Edit on GitHub]
Keywords
Keyword descriptions
- DELTA_ENERGY: string = XX 0.0
Keyword can be repeated.
Usage: DELTA_ENERGY type value
Specify the delta energy [Hartree] term for an atom kind [Edit on GitHub]
- GLOBAL_PARAMETERS: real[4] = 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0
Global parameters of the gCP method. Parameters are sigma, alpha, beta, eta from the original paper. [Edit on GitHub]
- PARAMETER_FILE_NAME: string = ---
Usage: PARAMETER_FILE_NAME
Name of the parameter file, may include a path [Edit on GitHub]
- VERBOSE: logical = T
Lone keyword:
T
Usage: VERBOSE logical_value
Verbose output for gCP calculation [Edit on GitHub]