Struct Result

Struct Documentation

struct Result

Structure containing extracted thermodynamic data from a single Gaussian log file.

This structure holds all relevant thermodynamic and electronic structure data extracted from a Gaussian calculation log file. It serves as the primary data container for results that are collected, sorted, and output by the system.

Units

  • Electronic energies: Hartree (atomic units)

  • Thermal energies: Various units as specified

  • Phase corrections: Applied as specified by concentration and temperature

Sources

Different fields are extracted from different sections of the log file:

  • SCF energies: From SCF convergence sections

  • Thermal corrections: From frequency calculation sections

  • Status information: From job termination sections

Public Members

std::string file_name

Original log file name (without path)

double etgkj

Electronic + thermal energy in kJ/mol.

double lf

Lowest vibrational frequency (cm⁻¹)

double GibbsFreeHartree

Gibbs free energy in Hartree (with corrections)

double nucleare

Nuclear repulsion energy in Hartree.

double scf

Final SCF energy in Hartree.

double zpe

Zero-point energy correction in Hartree.

std::string status

Job termination status (“DONE”, “ERROR”, etc.)

std::string phaseCorr

Phase correction applied (“Yes”, “No”, or value)

int copyright_count

Number of Gaussian copyright notices (job progress indicator)