Function ThermoInterface::extract_basic_properties

Function Documentation

bool ThermoInterface::extract_basic_properties(const std::string &file, double T, double P, double &scf_au, double &corrG_au, double &corrH_au, double &zpe_au, double &lf_cm, int &nfreq, std::string &prog_name, const std::string &low_vib_method = "grimme", double ravib = 100.0)

Extract basic properties using Thermo module regardless of program.

Parameters:

  • file – Path to the input quantum chemistry file

  • T – Temperature in Kelvin

  • P – Pressure in atm

  • scf_au – [out] Calculated electronic energy in au

  • corrG_au – [out] Calculated Thermal Correction to Gibbs Free Energy in au

  • corrH_au – [out] Calculated Thermal Correction to Enthalpy in au

  • zpe_au – [out] Calculated Zero Point Energy in au

  • nfreq – [out] Number of parsed vibrational frequencies

  • prog_name – [out] Name of detected program

Returns:

true if successful