File high_level_energy.h

↰ Parent directory (high_level)

High-level energy calculations with thermal corrections for Gaussian calculations.

Definition (high_level/high_level_energy.h)

Detailed Description

Le Nhan Pham

2025

This header provides a complete system for combining high-level electronic energies with low-level thermal corrections to calculate accurate thermodynamic properties. The system implements a two-level approach where high-level single-point energies are combined with thermal corrections from lower-level optimizations and frequency calculations.

Methodology

The high-level energy approach follows this computational strategy:

  1. High-level directory: Single-point energy calculations at higher theory level

  2. Parent directory: Geometry optimization and frequency calculations at lower level

  3. Combination: High-level electronic energy + low-level thermal corrections

  4. Corrections: Phase corrections for concentration and temperature effects

Units

  • Electronic energies: SCF, CIS, PCM, CLR corrections

  • Thermal corrections: Zero-point energy, enthalpy, Gibbs free energy

  • Phase corrections: Concentration and temperature-dependent corrections

  • Frequency analysis: Vibrational frequencies for thermal properties

Formats

  • Gibbs format: Focus on final Gibbs free energies with key corrections

  • Components format: Detailed breakdown of all energy contributions

  • Both formats support temperature and concentration variations

Includes

  • atomic

  • chrono

  • condition_variable

  • extraction/gaussian_extractor.h (File gaussian_extractor.h)

  • functional

  • future

  • memory

  • mutex

  • queue

  • string

  • thread

  • unordered_map

  • vector

Namespaces

Classes

Defines

Variables