Function ThermoInterface::calculate_thermal_corrections

Function Documentation

bool ThermoInterface::calculate_thermal_corrections(const std::string &file, double T, double P, double &corrG_au, double &corrH_au, double &zpe_au, int &nfreq)

Extract thermal corrections dynamically from an output file.

Parameters:

  • file – Path to the input quantum chemistry file

  • T – Temperature in Kelvin

  • P – Pressure in atm

  • 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

Returns:

true if successful and frequencies were extracted, false otherwise