cclib

We have hosted the application cclib in order to run this application in our online workstations with Wine or directly.

Quick description about cclib:

IMPORTANT! As of version 1.2, cclib development has moved to github. Please use the flowing pages for up-to-date information about cclib:

Repository (source code, tracker) - https: //github.com/cclib/cclib
Online documentation - http: //cclib.github.io/

cclib is an open source library, written in Python, for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, Firefly, GAMESS, GAMESS-UK, Gaussian, Jaguar and ORCA.

Features:

• Parses data from computational chemistry output files
• Supports output from Gaussian, GAMESS and other popular packages
• Extracts energies, orbital data, vibrational information and much more

Audience: Science/Research, Advanced End Users, Developers.

Programming Language: Python.
Categories: