QCDP - Quantum Chemistry Data Processing

Python script to process and extract information from output files of quantum chemistry packages. This script is currently working for Gaussian09.

Requirements

To run this script, you need:

• python3 (tested with version 3.8.1)
• argparse
• numpy
• re

How to use

You can simply run the script from the terminal as follows:

python3 get_properties.py -log output_from_g09 -prop "list of properties"

The list of properties should be separated by commas.

The list of available 'prop' arguments are:

• 'labels': atom labels
• 'coords': Cartesian coordinates
• 'forces': atomic forces
• 'Etot': Total energy
• 'e_hl': HOMO/LUMO energies
• 'alpha': polarizability
• 'dipole': dipole moment
• 'quadrupole': quadrupole moment
• 'e_vib': Zero-point vibrational energy
• 'rot': Rotational constants
• 'r2': Electronic spatial extent
• 'e_thermal': Thermal Energies/Enthalpies/Free Energies
• 'freqs': Vibrational frequencies
• 'mulliken': atomic charges