Subject: UV-Vis Spectral Simulation

From: <[email-masked]>
Date: Tue, 16 Jul 1996 01:06:45 +0200

An associate has asked me to find out what software may be available for
simulation or computation of UV-visible spectra, given only a structure.  He is
interested in calculating absorption maxima (transition frequencies), extinction
coefficients, and (if possible) envelope shapes.

>From Zerner's discussion of INDO/S in Volume 2 of "Reviews in Computational
Chemistry," most, if not all, of this can be calculated at the semi-empirical
level.  Has this capability been included in a reasonably easy-to-use package
which would require minimal post-processing to obtain results interpretable by
us computationally challenged types?

I will summarize useful replies if there is interest.

sb

===========================================================================
  Stephen B. Bowlus, Ph.D.                Computer-Aided Molecular Design
                                          Research Division
  e-mail: [email-masked]               Sandoz Agro, Inc.
  Phone:  + 1 415 354 3904                975 California Ave.
  Fax:    + 1 415 857 1125                Palo Alto, CA 94304
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