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

Project Activity

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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.

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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