From owner-chemistry@ccl.net Wed Jun 13 05:41:01 2007
From: "Jos I. Garc a jig[a]unizar.es" <owner-chemistry^server.ccl.net>
To: CCL
Subject: CCL: Negative frequency problem
Message-Id: <-34469-070613033758-8901-ubKBCpHyTvdU1vpIxYHHBA^server.ccl.net>
X-Original-From: "Jos   I. Garc  a" <jig%a%unizar.es>
Date: Wed, 13 Jun 2007 03:37:54 -0400


Sent to CCL by: "Jos   I. Garc  a" [jig _ unizar.es]
Hi Gary,

If your system and/or your computational resources allow it, try the
old, but usually effective OPT=(TS,CalcAll,...). A second, small,
negative frequency, associated to a low-energy torsion is really a
pain in the neck, and if we could simply ignore it, it would be great.
However, try to eliminate it first. You'll feel better after...

Jos I. Garca
CSIC Research Professor
Instituto de Ciencia de Materiales de Aragon
CSIC-Universidad de Zaragoza
E-50009 Zaragoza (Spain)