Revision: 455
http://svn.sourceforge.net/cclib/?rev=455&view=rev
Author: atenderholt
Date: 2006-12-23 10:10:54 -0800 (Sat, 23 Dec 2006)
Log Message:
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FragmentAnalysis: Work on unrestricted calcs; make assumption that if molecule is an unrestricted calc, that some of the fragments may be unrestricted. When building up the sum matrix, check to see if the fragment is unrestricted; if so, use the appropriate mocoeffs (0 or 1 depending on whether the alpha or beta sum matrix is being built). Also, if the molecule is unrestricted, create the fooverlaps2 matrix as the overlaps between alpha and beta fragment MOs should be different.
Modified Paths:
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trunk/src/cclib/method/fragments.py
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