Date: Mon, 11 Dec 2023 11:22:45 +0000
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
[cid:image001.png.01DA2C2C.97B44D50]<http://www.uab.cat/>
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 ˇ 08193 Bellaterra
(Cerdanyola del Vallčs) ˇ Barcelona ˇ Spain
www.uab.cat<http://www.uab.cat/>
[cid:image002.png.01DA2C2C.97B44D50]<https://orcid.org/%200000-0001-5496-9827>[cid:image003.png.01DA2C2C.97B44D50]<https://www.linkedin.com/in/mlmartin-microbio>[cid:image004.png.01DA2C2C.97B44D50]
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