If the symmetry of your molecule is not "too" far from a "higher"
symmetry, you could try to use the tol option in the symmetry line, e.g.

symmetry D(3h) tol=0.1

Jun

-----Original Message-----
From: Henning Heiberg-Andersen
[mailto:Henning.Heiberg-Andersen_at_fi.uib.no]
Sent: Monday, September 06, 2004 7:22 AM
To: Li, Jun
Cc: Henning Heiberg-Andersen; adf-list_at_scm.com
Subject: RE: ADF-LIST: ADF, point groups and large molecules

Dear ADF users and developers,

OK, I was wrong. I thought ADF could force the coordinates into a
realizable higher symmetry during geometry optimization. After some
tests, I now see that the input coordinates cannot deviate too much from
this symmetry.

Does anybody have a code who can force a bunch of coordinates into a
specified symmetry?

Best regards,

Henning Heiberg-Andersen

On Fri, 3 Sep 2004, Li, Jun wrote:

> Hi, there,
>
> I used ADF for many years and never seem to experience this kind of
> problem. Maybe you can post your coordinates (if appropriate) so that

> other users in the list can help to check what went wrong.
>
> Jun Li
> ----------------------------------------------
> Jun Li, PhD, Senior Research Scientist II
> MS K8-91, P.O. Box 999, 3335 Q Avenue,
> Environmental Molecular Sciences Laboratory
> Pacific Northwest National Laboratory
> Richland, Washington 99352
> Tel: (509)376-4354 (O)
> Fax: (509)376-0420 (O)
> E-mail: jun.li_at_pnl.gov
> Web: http://emslbios.pnl.gov/id/li_j
> ----------------------------------------------
>
>
>
> -----Original Message-----
> From: owner-adf-list_at_scm.com [mailto:owner-adf-list_at_scm.com] On Behalf

> Of Henning Heiberg-Andersen
> Sent: Friday, September 03, 2004 10:48 AM
> To: adf-list_at_scm.com
> Subject: ADF-LIST: ADF, point groups and large molecules
>
>
>
> Dear ADF users,
>
> 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
>
>
Received on 2004-09-06 22:19:27