Re: CCL:predicting circular dichroism spectra

[Marcel Swart <m.swart..at..few.vu.nl>]

 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:
>  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
 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