Subject: 17 electron complex

From: Stefan Konietzny <[email-masked]>
Date: Fri, 23 Oct 1998 09:57:25 +0100 (CET)

Hello everyone,

i have a question on the accuracy of DFT (B3Lyp) calculations on 17
(dublett) electron transition metal complexes.
Everything went extremely fine. Convergence was fine (SCF and structure).
Can i believe my results or is it always recommended to do MCSCF on such
systems? I tried to do a single point CAS(3,4) and it looks like it never
comes to an end; so i dont want to do an optimization on the MCSCF level.

Any suggestions or references?

Stefan.

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