Subject: Vibrational spectra

From: Sergiusz Kwasniewski <[email-masked]>
Date: Mon, 4 Jan 1999 11:24:27 +0100 (MET)

Let's start with the most common sentence nowadays :	Happy New Year !

Does anyone know how to calculate excitation spectra ? And what kind of
program would you prefer ? We've been using MOPAC here (semi-empirical
techniques) to run MECI calculations. In the end we want to be able to
calculate UV/Vis absorption spectra.

We were also thinking about buying Hyperchem (if there are versions for
workstations available that is). I think I read somewhere that the
calculations of certain spectra is included in this.

Does anyone has another suggestion for programs/methods to use, or some
pros/contras on MOPAC and Hyperchem ?

Thank you.

S. Kwasniewski

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Sergiusz P. Kwasniewski

Limburgs Universitair Centrum
Universitaire Campus, Gebouw D
3590 Diepenbeek
Tel. (+32) (0)11/26.83.15
Fax. (+32) (0)11/26.83.01

e-mail: [email-masked]

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