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
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
> 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
> in geometry optimizations.
> Do anybody have a cure for this problem?
> Best regards,
> Henning Heiberg-Andersen
dr. Marcel Swart
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen
De Boelelaan 1083
1081 HV Amsterdam
Received on 2004-09-03 21:47:34
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