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

Type: string[ ]
Default: XX 0.0
Repeatable: yes
Usage: DELTA_ENERGY type value

Description: Specify the delta energy [Hartree] term for an atom kind

GLOBAL_PARAMETERS

Type: real[4]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: GLOBAL_PARAMETERS 1.0 1.0 1.0 1.0

Description: Global parameters of the gCP method. Parameters are sigma, alpha, beta, eta from the original paper.

PARAMETER_FILE_NAME

Type: string
Default: —
Usage: PARAMETER_FILE_NAME

Description: Name of the parameter file, may include a path

VERBOSE

Type: logical
Default: T
Lone keyword: T
Usage: VERBOSE logical_value

Description: Verbose output for gCP calculation