From:	hurst(-(at)-)hyper.hyper.com (Graham Hurst)
Date:	Fri, 15 Jul 1994 17:22:49 -0400
Subject:	Re: CCL:Q: Transition metals in Semi-emp

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 info -8 at 8- hyper.com.

Cheers,

Graham
------------
Graham Hurst (hurst <-at-> hyper.com)
Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040
Info requests to: info (+ at +) hyper.com    Support questions to: support (+ at
+) hyper.com
Email group: Send "subscribe hyperchem" to hyperchem-request(-(at)-)hyper.com


Similar Messages
12/12/1994:  Re:  CCL:Reference for Hyperchem 2.0 in SGI
04/20/1996:  Re:  CCL:G:other mail-lists (Summary)
03/15/1996:  Re:  CCL:Making a crystal packing model in a computer
07/29/1994:  Re:  CCL:Hyperchem and IRIX 5.2
07/15/1994:  Re:  CCL:molecular surface area and volume
03/20/1996:  HyperChem Lite demo at ACS
11/22/1994:  Re:  CCL:program for calculating  nuclear shielding
07/05/1994:  HyperChem: Working model available on www.ccl.net
08/10/1994:  Re:  CCL:MD programs for PC-486?
02/14/1996:  Re:  CCL:logP


Raw Message Text