JDFTx  1.2.1
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fluid-site-params

Syntax:

fluid-site-params  <component> <siteName> <key1> <value1> <key2> <value2> ...

Description:

Set parameters of site <siteName> for fluid <component> which may be one of:

  • CCl4
  • CH3CN
  • CHCl3
  • Cl-
  • ClO4-
  • CustomAnion
  • CustomCation
  • F-
  • H2O
  • Na(H2O)4+
  • Na+

Possible keys and value types are:

  • aElec : exponential decay width of electron charge distribution
  • alpha : isotropic polarizability
  • aPol : cuspless-exponential width of polarizability
  • elecFilename : filename to read in additional radial realspace electron charge distribution
  • elecFilenameG: filename to read in additional radial Gspace electron charge distribution
  • rcElec : location of peak in electron charge distribution
  • Rhs : hard sphere radius for use in FMT
  • sigmaElec : width of peak in electron charge distribution
  • sigmaNuc : gaussian width of the nuclear charge (positive)
  • Zelec : magnitude of electron charge (positive)
  • Znuc : magnitude of the nuclear charge (positive)

Any number of these key-value pairs may be specified in any order.

Properties:

Requires:     fluid-solvent

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

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