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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.

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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

  • sethcall
    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
  • allouchear
    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

Advanced End Users, Developers, Science/Research

Programming Language

Python

Registered

2006-02-28

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