pcm-variant

Syntax:

pcm-variant [<variant>=GLSSA13]

Description:

Select <variant> of LinearPCM or NonlinearPCM that determines the cavity and related energies (cavitation, dispersion etc.). CANDLE and SCCS variants are only supported for LinearPCM. Here, <variant> must be one of:

• CANDLE : Charge-asymmetry corrected, local-response, nonlocal-cavity solvation model CANDLE
• GLSSA13 : PCM with empirical cavity tension NonlinearPCM
• LA12 : PCM with no cavitation/dispersion contributions PCM-Kendra
• SCCS_anion : anions-only parametrization of SCCS local linear model for water PCM-SCCS-charged
• SCCS_cation : cations-only parametrization of SCCS local linear model for water PCM-SCCS-charged
• SCCS_g03 : g03 parametrization of SCCS local linear model for water PCM-SCCS
• SCCS_g03beta : g03+beta parametrization of SCCS local linear model for water PCM-SCCS
• SCCS_g03p : g03' parametrization of SCCS local linear model for water PCM-SCCS
• SCCS_g03pbeta: g03'+beta parametrization of SCCS local linear model for water PCM-SCCS
• SCCS_g09 : g09 parametrization of SCCS local linear model for water PCM-SCCS
• SCCS_g09beta : g09+beta parametrization of SCCS local linear model for water PCM-SCCS
• SGA13 : PCM with weighted-density cavitation and dispersion CavityWDA
• SoftSphere : Soft-sphere continuum solvation model PCM-SoftSphere

Properties:

Requires:     fluid

Forbids:     (None)

Allow multiple:    no

Default:

pcm-variant GLSSA13

Back to: Input file documentation or Index of commands