Subject: CCL: UV spectrum calculation

From: "Mark Thompson" <mark:at:planaria-software.com>
Date: Tue, 15 Apr 2003 13:06:52 -0700

We've posted an updated set of INDO/s parameters on the ArgusLab website.
These include parameters for Si and P.   (click on the downloads button on
the homepage).

Please send email to info:at:arguslab.com for any questions or problems with
this download.

=================================
Mark Thompson, Ph.D.
Planaria Software
PO Box 55207
Seattle, WA  98155

http://www.arguslab.com
FAX: 206-440-3305
=================================

> -----Original Message-----
> From: Mark Thompson [mailto:mark:at:planaria-software.com]
> Sent: Tuesday, May 27, 2003 1:47 PM
> To: Jesus Rodriguez-Otero; chemistry:at:ccl.net
> Subject: CCL: UV spectrum calculation

Dear Jesus,

ZINDO does indeed give good results for large organic systems, mainly those
with low-energy pi-pi* excitations.  As with many semi-empirical methods, it
works best on a series of related molecules where you might be interested in
the effects of certain substitutents.  Also, the effects of solvent can be
very important and several solvent models have been applied to the ZINDO
method with good results.

Here are a couple of my publications where I applied ZINDO to studies of
photosynthetic pigments:

 "Excited States of the Bacteriochlorophyll b Dimer
 of Rhodopseudomonas viridis: A QM/MM Study of the
 Photosynthetic Reaction Center That Includes MM
 Polarization" J. Phys. Chem. 1995, 99, 6374-6386.
 Mark Thompson and Gregory Schenter

 "Effect of a Polarizable Medium on the Charge-Transfer
 States of the Photosynthetic Reaction Center from
 Rhodopseudomonas viridis. " I. Am. Chem. Soc.
 1990, 112, 7828.  Mark Thompson and Michael Zerner

ZINDO is available in the ArgusLab 3.1 program.  In addition to the normal
ZINDO method (based on singles-CI description of the excited state),
ArgusLab also implements the ZINDO-RPA method which includes contributions
> from certain low-lying doubles and is particularly good at describing
rotational spectra and giving good agreement between dipole length and
dipole velocity transition moments.  ArgusLab also implements the
Self-Consistent Reaction Field model of Zerner and Karlsson.

You can obtain ArgusLab at http:://www.arguslab.com

 Mark Thompson

=================================
 Mark Thompson, Ph.D.
 Planaria Software
 PO Box 55207
 Seattle, WA  98155

 http://www.arguslab.com
 FAX: 206-440-3305
 =================================