Friday, 2 November 2007
ANN: cclib 0.8 released - parsers and algorithms for comp chem
On behalf of the cclib development team, I am pleased to announce that cclib 0.8 is now available for download.
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, GAMESS (US), GAMESS-UK, Gaussian, Jaguar, Molpro and PC GAMESS. A paper is currently in press.
The main changes in this release are:
* the addition of a Molpro parser
* support for writing data to/from files as JSON
* API additions: charge, multiplicity, Natural Orbital coefficients
* New method: Lowdin population analysis
* use of Numpy instead of Numeric
Among other data, cclib extracts:
* coordinates and energies
* information about geometry optimization
* atomic orbital information
* molecular orbital information
* information on vibrational modes
* the results of a TD-DFT calculation
cclib also provides some calculation methods for interpreting the electronic properties of molecules using analyses such as:
* Mulliken and Lowdin population analyses
* Overlap population analysis
* Calculation of Mayer's bond orders.
For more information see our website, read the tutorial, or send us an email.