JDFTx  1.2.1
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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 [R. Sundararaman and W.A. Goddard, JCP 142, 064107 (2015)]
  • GLSSA13 : PCM with empirical cavity tension [D. Gunceler, K. Letchworth-Weaver, R. Sundararaman, K.A. Schwarz and T.A. Arias, MSMSE 21, 074005 (2013)]
  • LA12 : PCM with no cavitation/dispersion contributions [K. Letchworth-Weaver and T.A. Arias, Phys. Rev. B 86, 075140 (2012)]
  • PRA05 : PCM with no cavitation/dispersion contributions [S.A. Petrosyan SA, A.A. Rigos and T.A. Arias, J Phys Chem B. 109, 15436 (2005)]
  • SCCS_anion : anions-only parametrization of SCCS local linear model for water [Dupont et al., J. Chem. Phys. 139, 214110 (2013)]
  • SCCS_cation : cations-only parametrization of SCCS local linear model for water [Dupont et al., J. Chem. Phys. 139, 214110 (2013)]
  • SCCS_g03 : g03 parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
  • SCCS_g03beta : g03+beta parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
  • SCCS_g03p : g03' parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
  • SCCS_g03pbeta: g03'+beta parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
  • SCCS_g09 : g09 parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
  • SCCS_g09beta : g09+beta parametrization of SCCS local linear model for water [Andreussi et al. J. Chem. Phys. 136, 064102 (2012)]
  • SGA13 : PCM with weighted-density cavitation and dispersion [R. Sundararaman, D. Gunceler and T.A. Arias, JCP 141, 134105 (2014)]

Properties:

Requires:     fluid

Forbids:     (None)

Allow multiple:    no

Default:

pcm-variant GLSSA13

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