From:	polowin { *at * } hyper.hyper.com (Joel Polowin)
Date:	Wed, 5 Jul 95 16:48:38 -0400
Subject:	Re: more information about d orbitals in tin complexes

> From polowin Wed Jul  5 10:47:13 1995
> Subject: Re:  CCL:more information about d orbitals in tin complexes
>
> The PM3 parameters that we provide are the set developed by James J.P.
> Stewart; all of its d-orbital parameters for tin are 0.  I don't know if
> anyone's got a modified PM3 parameter set with non-0 d-orbital parameters
> for tin.  (If so, using other parameters with HyperChem is a matter of
> modifying the parameter files with a text editor.)

I have been corrected by one of my colleagues: PM3 fundamentally does not and
cannot include d orbitals.  This would require a different set of algorithms
involving a MNDO/D.  If parameters for d orbitals were added to the PM3
parameter files for HyperChem, they would simply be ignored.
 
------------
Joel Polowin, Ph.D.   Manager, Scientific Support
Email to: polowin - at - hyper.com

Hypercube Inc, 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.at hyper.com
WWW: http://www.hyper.com/



Similar Messages
07/05/1995:  Re:  CCL:more information about d orbitals in tin complexes
07/04/1995:  Re:  MNDO/d softwares and sparkles
06/27/1995:  Re: how can I calculate tin complexes?
05/01/1995:  Re: van der Walls complexes
04/20/1996:  Re:  CCL:G:other mail-lists (Summary)
05/04/1995:  Re: semi-empirical params for transition metals.
04/13/1995:  Hypercube Home Page Officially Open
03/20/1996:  HyperChem Lite demo at ACS
11/22/1994:  Re:  CCL:program for calculating  nuclear shielding
02/14/1996:  Re:  CCL:logP


Raw Message Text