zako 发表于 2023-5-8 23:27
Dear Professor and mentor,
It's an extremely valuable and useful post, I'm so grateful.
I have two ...

If you have basic knowledge about SAPT, you will naturally know this level cannot be used in combination with SAPT. Standard SAPT is based on HF orbitals of monomers. Even for DFT variant of SAPT, namely DFT-SAPT (or SAPT(DFT)), this level cannot be used because dispersion correction doesn't make sense, DFT-SAPT itself defines a way of evaluating dispersion term. In addition, there is no advantage of trying to keep the SAPT analysis at the same level as geometry optimization and IRC.

Dear Professor and mentor,
It's an extremely valuable and useful post, I'm so grateful.
I have two queries about SAPT analysis,
Why you didn't use the same level of theory "B3LYP/6-311+G** em=GD3BJ" ? If i want for example to perform a SAPT analysis at the same computational level used to locate transition state and IRC, is there any harm in that ? because, i mostly work at B3LYP, M06-2X with the basis set 6-311G**.


Sincerely,