How to choose basis set, which one can best for the optimization of any molecule?

Sagar Vadhel @Sagar-Vadhel

17 July 2023 1 2K Report

I mean what are the top most criteria we need to follow must for determining any basis set for any time?

like the size of the molecule? complexity?

Jobin Thomas

Depends om what process you want to execute....

you can refer this discussion for more insight.

search for "6-31G+ vs 6-31G+(d, p) which one is more reliable?" (Researchgate discussion)...

Regards

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