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 2004-09-03 20:00:01