JDFTx  1.4.0
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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 [29]
  • GLSSA13 : PCM with empirical cavity tension [11]
  • LA12 : PCM with no cavitation/dispersion contributions [14]
  • SCCS_anion : anions-only parametrization of SCCS local linear model for water [6]
  • SCCS_cation : cations-only parametrization of SCCS local linear model for water [6]
  • SCCS_g03 : g03 parametrization of SCCS local linear model for water [1]
  • SCCS_g03beta : g03+beta parametrization of SCCS local linear model for water [1]
  • SCCS_g03p : g03' parametrization of SCCS local linear model for water [1]
  • SCCS_g03pbeta: g03'+beta parametrization of SCCS local linear model for water [1]
  • SCCS_g09 : g09 parametrization of SCCS local linear model for water [1]
  • SCCS_g09beta : g09+beta parametrization of SCCS local linear model for water [1]
  • SGA13 : PCM with weighted-density cavitation and dispersion [32]
  • SoftSphere : Soft-sphere continuum solvation model [7]

Properties:

Requires:     fluid

Forbids:     (None)

Allow multiple:    no

Default:

pcm-variant GLSSA13

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