.. tip::
    All input files can be downloaded: :download:`Files <https://zhjun-sci.com/qbics/input_library/keywords-thermo.tar.gz>`.

thermo
=========

.. contents::
   :local:

This keyword defines the parameters for thermodynamic analysis based on frequency calculation results.

Options
------------

.. option:: temp

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - A real number
      * - Default
        - ``298.15``
    
   The temperature (in Kelvin) for thermodynamic analysis. The default value is ``298.15`` K. 
   
.. option:: pressure

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - A real number
      * - Default
        - ``1.``
    
   The pressure (in atm) for thermodynamic analysis. The default value is ``1.0`` atm.

.. option:: point_group_delta

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - A real number
      * - Default
        - ``0.01``
    
   A threshold to determine the point group of the molecule. The default value is ``0.01``. The smaller ``point_group_delta``, the more accurate the symmetry point group will be determined. However, a very small value may lead to failure in point group determination. If you encounter such problem, please increase this value gradually (e.g., to ``0.1``).

Theoretical Background
-------------------------



Input Examples
--------------------

Example: XXXXXXX
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