What kind of symmetry has the molecule got ?

There are some point groups that are not implemented, but that's
explained in the User Manual.

All point groups that are described in the User Manual should be
available;
moreover, all of them should be detected automatically when the molecule
has that symmetry.

My guess is that your molecule has a symmetry that is not standard
available in ADF; you can resolve this by reading the ADF user manual
that can be found under Documentation at http://www.scm.com.

On Friday, Sep 3, 2004, at 19:47 Europe/Amsterdam, Henning
Heiberg-Andersen wrote:

> It appears to me that ADF has problems with detecting the symmetry
> of large non-planar molecules. No matter how wide tolerance I give,
> ADF aborts when I specify the correct point group of the input
> coordinates
> in geometry optimizations.
>
> Do anybody have a cure for this problem?
>
> Best regards,
>
> Henning Heiberg-Andersen
>
>
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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
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Received on 2004-09-03 21:47:34