Program in python3.9 to calculate thermochemistry amount in kcal/mol, It is used ideals gases model. The amounts are:
- Internal Energy, U
- Entropy, S
- Enthalpy, H
- Gibbs free energy, G
Also calculate poblation distribution according Boltzmann distribution.
These program can used only with output from Gaussian.15 and ADF. In the case the adf is neccesary to introduce of energy by mean one file different to ADF output files.
It is redomended to install a virtual environment
python -m venv thermochemistry
To install thermochemistry tool
git --clone git@github.com:AndyDanian/ThermoChemistry.git
To use this thermochemistry tool is neccesary to install the packets in requeriments_dev.txt