From owner-chemistry@ccl.net Wed Mar 21 19:00:01 2007
From: "Noel M. O Boyle baoilleach###gmail.com" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL:G: ANN: cclib 0.7 released
Message-Id: <-33867-070321180136-11311-GlsgmZP61MsfsHAvndXyEw^server.ccl.net>
X-Original-From: "Noel M. O Boyle" <baoilleach|a|gmail.com>
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