From anthony.scott[ AT ]anu.edu.au  Mon May  9 20:53:01 1994
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Date: Tue, 10 May 94 10:27:34 EST
From: anthony.scott #at# anu.edu.au (Anthony P Scott)
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To: CHEMISTRY %-% at %-% ccl.net
Subject: Code for hyperpolarizability calculations with first and second


row transition metals.

Dear OSC subscribers,
I have a co-worker who would like to perform some hyperpolarizability
(first and second derivatives) calculations on large organo-metallic
systems that have a transition metal in them. The metal of choice is
Ruthenium (second row 'd' block).

While MOPAC will handle the hyperpolarizability calculations it does
not handle transition metals.

I have heard that ZINDO will handle transition metals but I don't know
if it does the type of calculations required.

Ab initio calculations are probably out of the question due to the systems
size.

Are there any other programs that you are using to do these calculations?

I would welcome any suggestions. I am not limited to semi-empirical code -
huckel type code could be ok.

If you have a suggestion please email me directly as I am not too sure
as to the general usefulness of this information to the general OSC audience.

Please be as specific as possible as to the code name, origin and where it
can be obtained. Also please indicate if the code is commercial and if it
is what academic use will cost.

Thanks For you collective help in this matter,

Anthony P. Scott
Research Officer
Computational Chemistry Group
Research School of Chemistry
Australian National University
Canberra, ACT, Australia.