Hi Mario,
How are you specifying the basis set? Are you using the basis sets you mentioned for all atoms, or also using a pseudo-potential for the metal centers? Can you please share what your input file looks like?
Best,
Matthew
> On Dec 11, 2023, at 5:22 AM, Mario Lopez Martin via AMBER <amber.ambermd.org> wrote:
>
> *Message sent from a system outside of UConn.*
>
>
> Dear colleagues,
>
> I have been trying to parametrize a metal-containing anion using the MCPB protocol. I managed to run it more or less smoothly but checking the Gaussian .log files I keep finding this Warning in the fc and mk calculations:
>
> Warning! S atom 12 may be hypervalent but has no d functions.
> Warning! S atom 35 may be hypervalent but has no d functions.
>
> I used the 6-31G(d,p) basis set for the parametrization, and upon seeing this error I tried to use bigger basis sets:
>
> - 6-311G(d,p)
> - cc-pVTZ
> - 6-311++G(3df, 2p)
>
> But I still get the same warning. Has anyone encountered this kind of Warning and has an idea of how to approach it?
>
> Thanks a lot!
>
> Regards,
>
> Mario
>
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> Mario López-Martín, Ph.D.
> Margarita Salas Postdoctoral Researcher
>
> Biochemistry and Molecular Biology Department
> Biophysics Unit
>
> School of Medicine - M0-105-I
> Campus de la UAB · 08193 Bellaterra
> (Cerdanyola del Vallès) · Barcelona · Spain
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Received on Mon Dec 11 2023 - 07:30:02 PST
