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

See All Activity >

License

GNU Library or Lesser General Public License version 2.0 (LGPLv2)

Follow cclib

cclib Web Site

Other Useful Business Software

MongoDB Atlas runs apps anywhere

Deploy in 115+ regions with the modern database for every enterprise.

MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.

Start Free

Rate This Project

User Ratings

5.0 out of 5 stars

★★★★★

★★★★

★★★

★★

★

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

User Reviews

Filter Reviews:

All

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

Similar Business Software

SDS Manager

SDS Manager is a leading provider of Safety Data Sheet (SDS) management systems, offering one of the largest SDS databases with over 14 million documents available in 25 languages. With SDS Manager, employees can easily access Safety Data Sheets directly from their mobile devices by scanning...

See Software
QBench

The modern, flexible, easy-to-use LIMS. QBench enables our customers to get a LIMS up and running faster. Automate your entire lab with our developer-friendly API, Inventory Management, Customer Portal, Billing, and Quality Management System modules. QBench is a cloud-based Laboratory...

See Software
HSI Donesafe

HSI Donesafe is a no-code, cloud-based EHS software that simplifies safety, compliance, and risk management, transforming complex processes into user-friendly workflows. Trusted by industries worldwide, Donesafe allows organizations to track, manage, and report on essential EHS functions from...

See Software