Download
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
Categories
ChemistryLicense
GNU Library or Lesser General Public License version 2.0 (LGPLv2)Follow cclib
Other Useful Business Software
AI-powered service management for IT and enterprise teams
Give your IT, operations, and business teams the ability to deliver exceptional services—without the complexity. Maximize operational efficiency with refreshingly simple, AI-powered Freshservice.
Rate This Project
Login To Rate This Project
User Reviews
-
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!
-
Very nice, very useful.