On Fri, Oct 18, 2013 at 9:11 AM, houcemeddine <hothman.pasteur.fr> wrote:
> Thanks Jason and François,
> The multiplicity is indeed relevant for the computation. The problem was
> solved when adjusting the multiplicity to +2.
>
One of the things that make metals harder to parametrize is, as Francois
mentioned, the fact that the spin multiplicity is often not a singlet and
also not often obvious. When you tell Gaussian that the spin multiplicity
is 2, Gaussian will pair up every electron except for 1. If your molecule
is not _actually_ a doublet, then the wavefunction (and resulting electron
density and charges) will be wrong.
Good luck,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Oct 18 2013 - 07:30:03 PDT
