Subject: Re: CCL:predicting circular dichroism spectra

From: andras.borosy!at!givaudan.com
Date: Thu, 28 Oct 2004 11:49:33 +0200

Dear Mr. Wiznycia,

Try Turbomole!. It is capable to calculate optical rotation, and much 
faster the Gaussian.

Regards,

Dr. Andras Borosy

avw1557!at!ksu.edu
Sent by: "Computational Chemistry List" <chemistry-request!at!ccl.net>
27.10.2004 02:59

        To:     chemistry!at!ccl.net
        cc: 
        Subject:        CCL:predicting circular dichroism spectra

Hello all,

I have recently begun working with salen type compounds and would like
to run calculations to predict UV/CD spectra to compare to the
experimental data.  Does anyone have experience with commercially
available software (e.g. gaussian 03) and could recommend a good
software package to use, and if possible what would be the best
software package to use.  We are looking to purchase one.

Thanks

Alex Wiznycia
Department of Chemistry
Kansas State University
111 Willard Hall
Manhattan KS 66506-3701
email : avw1557!at!ksu.edu

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From: Marcel Swart <m.swart..at..few.vu.nl>
Date: Thu, 28 Oct 2004 22:03:18 +0200

You could try ADF, that has this option implemented recently.
See: http://www.scm.com for more information on the program,
its utilities and how to obtain a trial license.

On Thursday, Oct 28, 2004, at 11:49 Europe/Amsterdam, 
andras.borosy..at..givaudan.com wrote:

> email : avw1557..at..ksu.edu
                                            
dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel      +31-20-4447619
Fax      +31-20-4447629
E-mail   m.swart..at..few.vu.nl
Web      http://www.few.vu.nl/~swart