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

Project Activity

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Categories

Chemistry

License

GNU Library or Lesser General Public License version 2.0 (LGPLv2)

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  • sethcall Posted 2012-08-31
    Used this as part of my atomic global minimum locator project. At first, I tried Openbabel without much luck. Then I found cclib, which was so much easier!
  • allouchear Posted 2011-12-09
    Very nice, very useful.
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Additional Project Details

Intended Audience

Advanced End Users, Developers, Science/Research

Programming Language

Python

Related Categories

Python Chemistry Software

Registered

2006-03-01
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