From owner-chemistry@ccl.net Sat Dec 25 22:18:00 2010
From: "Zhanyong Li lizy2020 . gmail.com" <owner-chemistry{}server.ccl.net>
To: CCL
Subject: CCL: convergence problem with g09 calculation
Message-Id: <-43456-101225212752-3613-SvKBXgkL+JJVX8o0YDeVGg{}server.ccl.net>
X-Original-From: "Zhanyong  Li" <lizy2020(~)gmail.com>
Date: Sat, 25 Dec 2010 21:27:51 -0500


Sent to CCL by: "Zhanyong  Li" [lizy2020-#-gmail.com]
Hi, everyone,
Merry Christmas!!!
I am doing some calculation on some metal complexes, using GENECP for the metal, and 6-31g(d') on C N F. The calculaton is still going, but the E(B3LYP) is oscillating a lot recently, so it won't reach the convergence.
I have done one similar calculation before, it has the same problem. But after I shorten the stepsize to the minimum (iop(1/8=1)), it solve the problem, but this time it can not solve this problem just by doing that.
Since I want to compare the two calculations, I do not want to change into the ultrafine grid. 
Whatelse can I do?
Thanks!!!!
Best regards