cclib Icon

cclib

5.0 Stars (2)
17 Downloads (This Week)
Last Update:
Download cclib-1.2.tar.gz
Browse All Files
Windows Mac Linux

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

Update Notifications





User Ratings

★★★★★
★★★★
★★★
★★
2
0
0
0
0
ease 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 0 / 5
features 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 0 / 5
design 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 0 / 5
support 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5 0 / 5
Write a Review

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
Read more reviews

Additional Project Details

Intended Audience

Science/Research, Advanced End Users, Developers

Programming Language

Python

Registered

2006-03-01

Icons must be PNG, GIF, or JPEG and less than 1 MiB in size. They will be displayed as 48x48 images.