cclib is a Python library for parsing and interpreting the results of computational chemistry packages. It currently parses output files from ADF, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, and PC GAMESS. Among other data, cclib extracts coordinates, atomic orbital information, molecular orbital information, information on vibrational modes, and the results of a TD-DFT calculation. cclib also provides some calculation methods for interpreting some electronic properties of molecules using analyses such as Mulliken population analysis, overlap population analysis, and calculation of Mayer's bond orders.
|Tags||Scientific/Engineering Chemistry Software Development Libraries Python Modules|
|Operating Systems||OS Independent|
Release Notes: cclib can now parse ORCA files. The option to use setuptools instead of distutils.core for installing was added. Handling of CI and TD-DFT data was improved: TD-DFT data extracted from GAMESS and etsecs was standardized across all parsers. The test suite was changed to include output from only the newest program versions. A small number of parsing errors were fixed.
Release Notes: A Jaguar parser has been added. cclib now extracts the Gaussian basis, MP-corrected energies, and the Cartesian displacement vectors of vibrations.
Release Notes: This release fixes various bugs related to the ADF and Gaussian parsers.
Release Notes: A parser for GAMESS-UK is now included. Bugs in several parsers were fixed. guesstype was renamed to ccopen.
Release Notes: Some improvements to ccget. The GAMESS, ADF, and Gaussian parsers were updated to handle more log files.