This repository contains different Python scripts for different tasks needed calcualting vibrational spectra of p-containing molecules. The scrips included are the follwonig:
- obtain_coords.py: This script reads the SMILES input for each molecule and obtains its respective XYZ and Z-matrix coordintes separetly. The outputs are named accordingly with the molecule's name, e.g. PH3.xyz and PH3.zmax.
- create_input.py: This script allows to generate Gaussian input files systematically. The script needs the files: molecules.txt (which lists all molecules considered), harmonic_def2.gjf (input file template), subtem.pbs (submission file template) and a folder containing all geometries in Z-matrix coordinates.