Questions tagged [cclib]

For questions about cclib, an open source Python library for parsing and interpreting the results of various computational chemistry packages.

Filter by
Sorted by
Tagged with
11 votes
1 answer

Parse linked frequency calculations with cclib

I have multiple Q-Chem output files for TS search starting and finishing with frequency calculations (two sets of calculated IR data in total). To parse and plot spectra I use cclib and a script ...
Dmitry Eremin's user avatar