A solvation free energy and the intermediates worth keeping. More...

#include <cosmors_driver.h>

Collaboration diagram for occ::driver::CosmoRSSolvation:

Public Member Functions
double	total () const
	The model's solvation free energy, Hartree.

Public Attributes
solvent::cosmors::SolvationEnergy	energy

double	cavity_area {0.0}
	A^2.

double	cavity_volume {0.0}
	A^3.

int	num_rings {0}
	as used, whether given or counted

qm::Wavefunction	gas

qm::Wavefunction	conductor

Detailed Description

A solvation free energy and the intermediates worth keeping.

Member Function Documentation

double occ::driver::CosmoRSSolvation::total ( ) const

inline

The model's solvation free energy, Hartree.

double occ::driver::CosmoRSSolvation::cavity_area {0.0}

A^2.

double occ::driver::CosmoRSSolvation::cavity_volume {0.0}

A^3.

qm::Wavefunction occ::driver::CosmoRSSolvation::conductor

solvent::cosmors::SolvationEnergy occ::driver::CosmoRSSolvation::energy

qm::Wavefunction occ::driver::CosmoRSSolvation::gas

int occ::driver::CosmoRSSolvation::num_rings {0}

as used, whether given or counted

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