Normal Mode Analysis
A python program to perform harmonic vibrational analysis for a gas phase isolated molecule. Currently, the quantum chemsitry output is taken from the Gaussian program. However, the program is general and can be interfaced with any electronic structure package.
What you need to run the program
- python3
- numpy
Gaussian output files
The log file and the formatted checkpoint files from a Gaussian calculation are needed to run this program. The path can be defined in run_normal_mode_analysis.py. The path for these files can be specificed in the input.
Running the program
Once the input parameters have been defined, the program can be invoked as:
python run_normal_mode_analysis.py
If executed successfully, the program will produce a plain text output file named as transform_cartesian_normal which not only have the normal modes and frequencies, but also has the coordinate transformation matrices for converting cartesian coordinates to normal coordinates and vice-versa. This is helpful for many applications.
Running the tests
The unit tests can be run by invoking the following command in the top-level directory:
python -m unittest discover -v