I want to do optimization in DFT for tellurium containing organic compound.
I have used def family basis set and even basis set 3-21* and land2dz basis set.
Please suggest some suitable or basis set for my problem
When using DFT:
(1) Accurate result: def2-TZVP
(2) Good result: lanl08(d)
(3) Acceptable result: lanl2DZ
PS: Don't for get to use diffuse function when needed.
For tellurium compounds the most appropiate basis set are def family basis.
Note: Use ECP also
Thanks Tian Lu sir and Jyotirmoy Deb sir i wiil try to use these basisi set
You could try one of the Ahlrichs basis sets ( for example: def2-TZVPP) with effective core potential ECP to speed up your calculation.
Thank you for your kind response
Thanks Houria Djeradi mam and Norah O. A. Al-Otaibi sir.
i appreciate your suggestion and use it
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