Subject: ZINDO

From: Laurence Lavelle <[email-masked]>
Date: Wed, 16 Apr 1997 13:11:11 -0700

Hi,

ZINDO single point calculations give too high a conformational energy
difference (765 kcal/mol) for two conformations of the octahedral
coordination compound  [Ni(NCS)2(Py)4.

If anyone is aware of this "ZINDO problem" I would appreciate your comments.

Are there other packages (semi-empirical) that I can use to calculate the
single point energy of different conformations and compare with ZINDO results?

Thanks
Laurence Lavelle

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Laurence Lavelle, Ph.D.
University of California Los Angeles
Laboratory of Structural Biology & Molecular Medicine
Molecular Biology Institute
Los Angeles, CA90095-1570, USA

Email:[email-masked]
Phone:(310)206-8270
Fax:(310)825-0982
http://www.mbi.ucla.edu/people/lavelle/lavelle.html
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