.. _file_high_level_high_level_energy.h:

File high_level_energy.h
========================

|exhale_lsh| :ref:`Parent directory <dir_high_level>` (``high_level``)

.. |exhale_lsh| unicode:: U+021B0 .. UPWARDS ARROW WITH TIP LEFTWARDS



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



.. contents:: Contents
   :local:
   :backlinks: none

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`` (:ref:`file_extraction_gaussian_extractor.h`)

- ``functional``

- ``future``

- ``memory``

- ``mutex``

- ``queue``

- ``string``

- ``thread``

- ``unordered_map``

- ``vector``






Namespaces
----------


- :ref:`namespace_HighLevelEnergyUtils`


Classes
-------


- :ref:`exhale_struct_structHighLevelEnergyData`

- :ref:`exhale_class_classHighLevelEnergyCalculator`

- :ref:`exhale_class_classThreadPool`


Defines
-------


- :ref:`exhale_define_high__level__energy_8h_1af6e9a8d1e68fa55031052926f2e3be85`


Variables
---------


- :ref:`exhale_variable_group__HighLevelConstants_1gacbe99bd7614c1c4802e6558cc26f19b2`

- :ref:`exhale_variable_group__HighLevelConstants_1ga8887635cc694ff13866b02eaa09d79f8`

- :ref:`exhale_variable_group__HighLevelConstants_1ga236551f48f2e8cc7b63a54e77a307b37`

- :ref:`exhale_variable_group__HighLevelConstants_1gad01e819322d383bd0c10b0f9ab5652bb`

- :ref:`exhale_variable_group__HighLevelConstants_1ga8d037406545289fa70a65054a64a6f0b`

- :ref:`exhale_variable_group__HighLevelConstants_1ga916c57027cc478cc10d999732b0dca62`