CCL:G: ANN: cclib 0.7 released
- From: "Noel M. O Boyle"
<baoilleach|a|gmail.com>
- Subject: CCL:G: ANN: cclib 0.7 released
- Date: Wed, 21 Mar 2007 18:01:33 -0400
Sent to CCL by: "Noel M. O Boyle" [baoilleach(-)gmail.com]
cclib 0.7 is now available for download from http://cclib.sf.net.
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 and
PC GAMESS.
The main new features in this release are:
* a Jaguar parser
* cclib now extracts the Gaussian basis, the MP-corrected energies, and the
Cartesian displacement vectors
* Charge Decomposition Analysis, Fragment analysis
For more details, see http://cclib.sf.net/wiki/index.php/Changelog
Among other data, cclib extracts:
* coordinates
* atomic orbital information
* molecular orbital information
* information on vibrational modes
* the results of a TD-DFT calculation
(For a complete list see http://cclib.sf.net/wiki/index.php/Parsed_Data).
cclib also provides some calculation methods for interpreting some electronic
properties of molecules using analyses such as:
* Mulliken population analysis
* Overlap population analysis
* Calculation of Mayer's bond orders.
For information on how to use cclib, see
http://cclib.sf.net/wiki/index.php/Using_cclib.
If you need help, find a bug, want new features or have any questions, please
send an email to our mailing list:
cclib-users{=}lists.sourceforge.net
Regards,
The cclib development team