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cclib

As of 2014-11-29, this project may now be found at https://github.com/cclib/cclib.

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Description

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.

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 Web Site

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

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User Reviews

  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    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!

    Posted 08/31/2012
  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    Very nice, very useful.

    Posted 12/09/2011
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Additional Project Details

Intended Audience

Science/Research, Advanced End Users, Developers

Programming Language

Python

Registered

2006-03-01

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