struct rgpot::SkalaConfig

Overview

Kohn-Sham DFT through libnwchemc, with Skala as the XC keyword. More…

#include <SkalaConfig.hpp>
 
struct SkalaConfig {
    // fields
 
    std::string xc = “skala-1.1”;
    std::string basis = “def2-tzvp”;
    int charge = 0;
    int multiplicity = 1;
    std::string engine_path;
    std::string nwchem_root;
};

Detailed Documentation

Kohn-Sham DFT through libnwchemc, with Skala as the XC keyword.

Skala is not a standalone PES. Energy and forces come from nwchemc_energy_gradient after NWChemParams.dft.xc is set.

Fields

int multiplicity = 1

Spin multiplicity 2S+1 (NWChemParams.multiplicity).