.. hash=5bdc9e07a785ff348129bf345393b1f9759f0fed .. Generated: 21/09/22 22:41 .. Do not edit! ============================ ``thermochemistry_analysis`` ============================ By **Pierre Beaujean** (`pierre.beaujean@unamur.be `_). **Version 0.1** (Development). Synopsis ++++++++ ``thermochemistry_analysis`` - Perform a thermochemistry analysis .. program:: thermochemistry_analysis .. code-block:: console usage: thermochemistry_analysis [-h] [-v] [-n SYMMETRY_NUMBER] [-t TEMPERATURE] [-p PRESSURE] [-s SCALE] [-x EXCLUDE] [-V] [-f FACTOR] [-g] [infile] Positional arguments: .. option:: infile source of the derivatives Optional arguments: .. option:: -h, --help show this help message and exit .. option:: -v, --version show program's version number and exit .. option:: -n, --symmetry-number Symmetry number (for the rotation) .. option:: -t, --temperature Temperature (in K) .. option:: -p, --pressure Pressure (in Pa) .. option:: -s, --scale Scaling factor for the vibrational frequencies .. option:: -x, --exclude Exclude frequencies .. option:: -V, --verbose Gives the detail of the different contributions .. option:: -f, --factor multiply energies by a given factor .. option:: -g, --guess-symmetry Guess the symmetry number More information ++++++++++++++++ Try to fetch the hessian, and compute thermochemisty data out of that Rely on the availability of ``geometrical_derivatives`` and ``computed_energies``.