From owner-chemistry@ccl.net Fri Aug 22 18:47:00 2014
From: "Matthew Chen mchen148..aol.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL: Frequencies of Optimized Minima
Message-Id: <-50426-140822175631-29172-xwMcvbc3ko8VbWvc/WvZtQ . server.ccl.net>
X-Original-From: "Matthew  Chen" <mchen148 * aol.com>
Date: Fri, 22 Aug 2014 17:56:30 -0400


Sent to CCL by: "Matthew  Chen" [mchen148!=!aol.com]
Dear Colleagues,

I am attempting to perform an optimization on the structures of various enones. The s-trans conformations converged to a minimum without problems; however, the s-cis conformations frequently demonstrate an imaginary frequency. I manually checked the geometry of one of the simpler enones and it looks exactly like the minimum should, so I don't know why this is happening.

What factors govern whether a functional will or will not provide imaginary frequencies for minima? What may be done to stop it from doing so?

Sincerely,
Matthew Chen