I have recently optimizing the structure of some metal complexes using Gaussian 16, DFT calculation. But I have faced some problems when try to optimize complexes containing f-block elements like Ce. I am using B3LYP and LANL2DZ for other complexes but in case of Ce the link died immediately. Can someone tell me how to optimize those f-block complexes? And how to use customized basis set for the same? Or should I try other software like orca ?
The LANL2DZ can't handle the Ce but you can use the SDD basis set from the Gussian calculation setup in gaussview. it wil do the job.
also the Ahlrichs def2 family (def2-TZVPP for exmpl) and many other but you have to introduce it manually in the input file.
Dear Hrishi,
Please see the following paper: Article On The Density Functional Theory Treatment of Lanthanide Coo...
And use this portal to obtain the appropriate customized basis set for Gaussian: https://www.basissetexchange.org/
Hi,
Please look this video, In this video, clearly mentioned "How Gaussian Basis set for f block elements"
https://youtu.be/RfWQobXGb40?si=mqIWRTzjvn1xuzcA
Thank you
SB
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