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Reply-To: <mark -A_T- planaria-software.com>
From: "Mark Thompson" <mark #at# planaria-software.com>
To: "Elmar Gerwalin" <gerwalin.,at,.rhrk.uni-kl.de>, <CHEMISTRY.,at,.server.ccl.net>
Subject: RE: Semiempirical calc. of K with g98 ?
Date: Wed, 3 Apr 2002 07:26:51 -0800
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Dear Elmar,

You can add parameters to INDO1/s in ArgusLab via the external
text-formatted zindo.prm file.  You would have to come up with the
parameters yourself, but it is feasible.

ArgusLab is available at http://www.planaria-software.com/download_3_0.htm


Mark

=================================
Mark Thompson, Ph.D.
Planaria Software
Seattle, WA.
http://www.arguslab.com
=================================

> -----Original Message-----
> From: Computational Chemistry List [mailto:chemistry-request;at;ccl.net]On
> Behalf Of Elmar Gerwalin
> Sent: Wednesday, April 03, 2002 2:06 AM
> To: CHEMISTRY %-% at %-% server.ccl.net
> Subject: CCL:Semiempirical calc. of K with g98 ?
>
>
>
> Hello,
>
> I'd like to do semiempirical calculations containing  K (potassium)
> and would like to know which method (that's implemented in g98!)
> is best
> or
> if it's possible to generate or add parameters for K to g98.
>
> ( I found from
>   http://www.chamotlabs.com/Freebies/Table/parameters-table.html
>  that INDO/1 parameters exist, but this is not available in g98
> )
>
> Thanks for any help in advance!
>
> Bye
> Elmar
>
>
> ==============================================================
> Elmar Gerwalin , University of Kaiserslautern, Germany
>                  gerwalin:~at~:rhrk.uni-kl.de
>                  (soon: ) http://www.rhrk.uni-kl.de/~gerwalin
> ==============================================================
>
>
>
>
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