Subject: Re: uv software

From: [email-masked] (Joseph S Brunzelle)
Date: Mon, 15 Dec 1997 12:32:12 -0600

Hi Phil, Here are the responses that I received about software to calculate uv
spectrum:

Thank You to all who responded

1.  Try ZINDO.

Dick C
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    Richard A. Caldwell
    Professor of Chemistry and Dean
    School of Natural Sciences and Mathematics
    The University of Texas at Dallas
    P. O. Box 830688
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    [email-masked]
    (972)-883-2516 or (972)-883-2906
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2.  See the evaluation copy of HyperChem 5 at www.hyper.com. Zindo/S in
this package is specifically parameterized for spectroscopy.

Regards,
Krassimir
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Krassimir Stavrev, PhD, Director of Scientific Support
Hypercube, Inc.  Florida Science  and  Technology Park
1115  N.W.  4th Street  Gainesville,   Florida   32601
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	-----Original Message-----
	From:	[email-masked] [SMTP:[email-masked]]
	Sent:	Tuesday, November 18, 1997 2:19 PM
	To:	chemistry@In order to:

3.   calculate uv spectrum of some cmpds?

I would recommend Michael Zerner's, semiempirical, ZINDO program.  It is
available commercially from Oxford Molecular and from MSI, and can handle
fairly large molecules.  (ZINDO is not so good at coming up with good
geometries, however, and you would need an optimized geometry first.  I
would recommend something like MOPAC or DFT for the geometry optimization,
then ZINDO for the UV calculation.)  The implementation of ZINDO in Oxford
Molecular's CAChe software is particularly nice, because it will construct
the UV spectrum from the absorbances, and then you can see which transition
(which orbitals are involved) is responsible for each peak by simply
clicking on the appropriate part of the spectrum.

EC
---

Ernest Chamot
Chamot Laboratories, Inc.
530 E. Hillside Rd.
Naperville, IL 60540
(630) 637-1559
[email-masked]
http://www.chamotlabs.com/cl
www.ccl.net

4.  UV absorption band can be calculated from Spartan semiempirical module
with CI calculation.

First run AM1 geometry optimization then run a single point energy calculation
with option keyword "CI" and "printlev=2".

--Wayne

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4.  I would recomend that you use a system based upon the PPP SCF MO method.
 There are commercial implementations of this method around, for instance
PISYSTEM, which runs through Windows.  My research involves the use of
molecular modeling for dyestuff design, and nothing else that I have tried has
been as good at predicting UV-Vis spectra.  Zindo only works for simple dyes,
such as polyene series and cyanine series.  What kinds of compounds are you
looking at?

Jason
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Jason Lye,                       |
Dye Synthesis Research Group,    |
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-- 
 ------------------------------------------------------------------------
 Joseph S. Brunzelle ([email-masked])               
 Loyola University of Chicago       
 Dept. of Chemistry                 
 Chicago, IL 60626                      
 Tel. 773-508-3132                        
 Fax. 773-508-3086
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