Re: CCL:how to evaluate the contribution of atomic orbital to the molecular orbital



 Here is the software to do it:
 http://www.sg-chem.net/aomix/
 You can easily analyze molecular systems with up to 7000 molecular
 orbitals.
 With regards,
 S. Gorelsky
 On Thu, 24 Jun 2004, li wrote:
 > Hi!
 >
 > I have just calculated a large cluster of zinc sulfide with G98W. After
 intensive calculation, I got thousands of MOs(molecular orbital). At this time,
 I want to study the contribution of each AOs(atomic orbital) to every MO. For a
 small molecule of tens of MOs, it is an easy job. But for thousands of MOs, it
 is time killing and boring.
 >
 > So, I wonder if there are some software tools that can do the analysis.
 Please let me know if this kind of software is available.
 >
 > Sincerely yours
 >
 > Xin, Liu
 >
 >
 >
 >
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  Dr S.I. Gorelsky, Department of Chemistry, Stanford University
  Box 155, 333 Campus Drive, Stanford, CA 94305-5080 USA
  Phone: (650) 723-0041. Fax: (650) 723-0553.
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