From owner-chemistry -8 at 8- ccl.net Thu Jul  7 08:21:00 2011
From: "Eliac Brown Eliacbrown%yahoo.com" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL: SCF - Algorithm
Message-Id: <-45042-110707081712-17993-WLKTcWMloimdmWILcHdCGA() server.ccl.net>
X-Original-From: "Eliac  Brown" <Eliacbrown a yahoo.com>
Date: Thu, 7 Jul 2011 08:17:09 -0400


Sent to CCL by: "Eliac  Brown" [Eliacbrown{}yahoo.com]
Dear CCL
During optimization and single point energy, some of the studied complexes 
suffered from SCF-Confused error. So, different SCF algorithms were used.
I was wondering, energies of the optimized complexes using different SCF 
algorithms are comparable?
If not, what kind of correction could be used?
One more question, please, for some complexes, it gives DIIS SCF confused, so I 
changed the SCF algorithm into fermi (SCF=(Fermi)). But I got the same error 
"DIIS SCF confused". Why it is still calling the algorithm DIIS? Is that a bug?
Thanks in advance
Eliac