Hi all,
I am working on mechanistic study of organometallic complexes using Gaussian 09 program package. In most of the recent research paper they reported that LAC3Vp basis set is good for metal complexes. Can you please help me in getting the LAC3VP basis for copper in Gaussian format? I checked in Basis set library the LAC3VP basis set is not available. It will be more helpful for me if anyone helps me in this regard.
Thanks
Manonmani G
Dear Manonmanim, this basis set is "LANL" which comes from Los Alamos National Lab. Gaussian only have double Z:
LanL2DZ
However you can download LAC3VP as "LANL2TZ(f)" or similar ones in Gaussian (or other) format from the database:
https://www.basissetexchange.org/
then add it for Cu in your Gaussian input.
Best, Pablo
Dear Pablo Mtz,
Thanks for your response and comments.
Thanks
Manonmani G
LAC3VP is the de-contracted basis of LANL2DZ developed by Schrodinger Inc. From memory, I recall that it has Hay and Wadt ECP and similar valance functions as in LANL2TZ or LANLO8 basis sets.
There is no need to prioritize that specific basis set unless you use Jaguar.
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