The terms of the openCOSMO-RS solvation free energy, each in Hartree. More...

#include <cosmors.h>

Public Member Functions
double	total () const

Public Attributes
double	dielectric {0.0}
	E_diel, gas to ideal conductor.

double	residual {0.0}
	RT ln γ_res at infinite dilution.

double	combinatorial {0.0}
	RT ln γ_comb at infinite dilution.

double	vdw {0.0}
	−Σ_a τ_a A_a

double	ring {0.0}
	−ω_ring n_ring

double	reference_state {0.0}
	−RT ln(v_gas/v_liquid)

double	eta {0.0}
	−η, the fitted intercept

Detailed Description

The terms of the openCOSMO-RS solvation free energy, each in Hartree.

Member Function Documentation

◆ total()

double occ::solvent::cosmors::SolvationEnergy::total ( ) const

inline

Member Data Documentation

◆ combinatorial

double occ::solvent::cosmors::SolvationEnergy::combinatorial {0.0}

RT ln γ_comb at infinite dilution.

◆ dielectric

double occ::solvent::cosmors::SolvationEnergy::dielectric {0.0}

E_diel, gas to ideal conductor.

Supplied by the caller, and the whole SCF difference: the variational ½σφ part plus the electronic relaxation cost. occ cg reports those two separately, as its dielectric and electronic channels, because only the first is per-segment.

◆ eta

double occ::solvent::cosmors::SolvationEnergy::eta {0.0}

−η, the fitted intercept

◆ reference_state

double occ::solvent::cosmors::SolvationEnergy::reference_state {0.0}

−RT ln(v_gas/v_liquid)

◆ residual

double occ::solvent::cosmors::SolvationEnergy::residual {0.0}

RT ln γ_res at infinite dilution.

◆ ring

double occ::solvent::cosmors::SolvationEnergy::ring {0.0}

−ω_ring n_ring

◆ vdw

double occ::solvent::cosmors::SolvationEnergy::vdw {0.0}

−Σ_a τ_a A_a

The documentation for this struct was generated from the following file:

/home/runner/work/occ/occ/include/occ/solvent/cosmors.h

Public Member Functions

Public Attributes