Re: CCL:Semi-empirical methods

From: jmmckel - at - attglobal.net
Subject: Re: CCL:Semi-empirical methods
Date: Tue, 01 Feb 2000 10:37:02 +0000

Zilvinas,
 Quantum CAChe and Hyperchem can do what you want.  Please note that MNDO is the
 worst of the NDDO methods for geomery optimisation methods for spectra.  Many!
 molecules that should be planar are not planar, and hence the spectra
 calculations
 can be very badly in error. Torsions are very suspect.
 John McKelvey
 Zilvinas Rinkevicius wrote:
 > Dear CCL users,
 >
 > I looking for semi-empirical code/software with can handle up to 200 atoms
 > and perform MNDO geometry optimzation and INDO excited states calculations.
 >
 > Zilvinas Rinkevicius,
 > Kaunas Technology University,
 > Faculty of Fundamental Sciences,
 > Studentu st. 50, Kaunas 3000,
 > Lithuania.
 >
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