cosmors_solvation.h File Reference

#include <occ/cg/solvation_data.h>
#include <occ/core/molecule.h>
#include <occ/driver/cg_solvation_model.h>
#include <occ/driver/cosmors_driver.h>
#include <occ/qm/wavefunction.h>
#include <string>
#include <vector>

Include dependency graph for cosmors_solvation.h:

Classes
struct	occ::driver::CosmoRSSettings

Namespaces
namespace	occ
namespace	occ::driver

Functions
CGSolvationResult	occ::driver::cosmors_solvation (const std::string &basename, const std::vector< core::Molecule > &molecules, const std::vector< qm::Wavefunction > &gas_wavefunctions, const SolventSpec &solvent, const CosmoRSSettings &settings={})
	Build openCOSMO-RS solvation surfaces for each molecule in solvent.