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

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]