Subject: Re: CCL:Q: Transition metals in Semi-emp

From: [email-masked] (Graham Hurst)
Date: Fri, 15 Jul 1994 17:22:49 -0400

Hi Steven,

The most widely used semi-empirical methods for transition metals are the
INDO/1 and INDO/S methods from Zerner's group.  These have been implemented
in the ZINDO program from Zerner, HyperChem from Hypercube (who I work for),
and Argus from Mark Thompson at Pacific National Labs.  A more recent
development is Walter Thiel's MNDO/d, and the SAM1 method of AMPAC can now
do Fe.

HyperChem's implementation of INDO/1 only has code for Slater integrals up
to Xenon, so it can't model W, Re or Ir but there are parameters for the
other elements that you mention.  HyperChem can also read Sybyl's MOL2
file format.

For more information about HyperChem sent email to [email-masked].

Cheers,

Graham
------------
Graham Hurst ([email-masked])
Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
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