[cclib-svn] SF.net SVN: cclib: [468] trunk/src/scripts/cda

[<ate...@us...>]

Revision: 468
          http://svn.sourceforge.net/cclib/?rev=468&view=rev
Author:   atenderholt
Date:     2007-01-24 11:06:52 -0800 (Wed, 24 Jan 2007)

Log Message:
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Added a script to determine CDA; input takes three files: molecule, fragment 1, fragment 2 and returns the donation, backdonation, and repulsion terms for each MO, as well as a total giving the number of "electrons" transfered. Error checking on the command line still needs to be implemented.

Added Paths:
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    trunk/src/scripts/cda


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