fluid

Syntax:

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

Description:

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

• None:

  Standard vacuum DFT calculation with no solvation model.

• LinearPCM: [11] [29] [1]

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

• NonlinearPCM: [11] [32]

  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: [34]

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

• ClassicalDFT: [33] [28] [31]

  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).

Properties:

Requires:     coulomb-interaction

Forbids:     (None)

Allow multiple:    no

Default:

fluid None

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