Re: [AMBER] CYM residue problem(MCPB)

From: Jason Swails <>
Date: Fri, 18 Oct 2013 10:11:00 -0400

On Fri, Oct 18, 2013 at 9:11 AM, houcemeddine <> 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 M. Swails
Rutgers University
Postdoctoral Researcher
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Received on Fri Oct 18 2013 - 07:30:03 PDT
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