CCL: SCF - Algorithm
- From: "Eliac Brown" <Eliacbrown a yahoo.com>
- Subject: CCL: SCF - Algorithm
- 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