JDFTx  1.7.0


fluid [<type>=None] [<Temperature>=298K] [<Pressure>=1.01325bar]


Perform joint density functional theory with fluid of <type>:

  • None:

    Standard vacuum DFT calculation with no solvation model.

  • LinearPCM: [12] [32] [1]

    Use a solvation model that includes linear dielectric (and/or ionic) response. Select a specific linear solvation model using pcm-variant.

  • NonlinearPCM: [12] [35]

    Use a solvation model that includes nonlinear dielectric (and/or ionic) response, and accounts for dielectric saturation effects. Select a specific nonlinear solvation model using pcm-variant.

  • SaLSA: [37]

    Use the non-empirical nonlocal-response solvation model based on the Spherically-averaged Liquid Susceptibility Ansatz.

  • ClassicalDFT: [36] [31] [34]

    Full joint density-functional theory with a classical density-functional description of the solvent. See fluid-solvent, fluid-cation, fluid-anion and related commands for controlling the classical density-functional theory.

Optionally adjust the fluid <Temperature> (in Kelvin) and <Pressure> (in bars).


Requires:     coulomb-interaction

Forbids:     (None)

Allow multiple:    no


fluid None

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