normal-mode-exporter

Note: This script now lives in the https://github.com/KoehnLab/python-scripts repository.

Python utility for exporting normal modes from quantum chemistry application output to more easily interpretable formats.

Currently supported input formats:

• TurboMole calculation directory (the one containing the control file)
• Molpro output file

From the obtained data, the program will export

• The equilibrium geometry as a XYZ file
• The displacement vector for every normal mode (as .displacement file)
• An animation of every normal mode as a XYZ file containing multiple frames (use e.g. vmd for visualization)

Usage

usage: normal_mode_exporter.py [-h] --input PATH --output PATH [--input-format {auto,turbomole}] [--step-size SIZE] [--displacement-scaling FACTOR]

Export vibrational normal modes to easily accessible formats

optional arguments:
  -h, --help            show this help message and exit
  --input PATH, -i PATH
                        Path to the input file or directory
  --output PATH, -o PATH
                        Path to the output directory
  --input-format {auto,turbomole}
                        Specify the format of the provided input
  --step-size SIZE      The step size to use for animations
  --displacement-scaling FACTOR
                        Scaling factor to apply to displacement vectors during animation