Dear Holger,

First, please excuse me to call you by your user name in the forum. I found that you are Holger Kruse.

Your nice explanations were found very helpful and informative; many thanks.

Please note that I am a Gaussian user which use PSI4 just for the SAPT analysis. Moreover I am highly beginner in PSI4 (I am trying to work with this so nice, powerful, and interesting code just from two days ago!).

I would be much grateful if you kindly let me ask a question:

I always use “df_basis_scf aug-cc-pvtz-jkfit” and “df_basis_sapt aug-cc-pvtz-ri” keywords within the SAPT analysis (SAT0, SAPT2+, SAPT2+(3) and so on) together with aug-cc-PVTZ basis set or any other desirable basis set. I do not know whether my procedure is correct. Indeed, are the basis sets employed for “df_basis_scf” and “df_basis_sapt” dependent to the used basis set such as aug-cc-PVTZ? Is there any relationship between these three variables? Is it possible to provide a best and optimum choice regarding SAPT calculations?

In advance, many thanks for your kindness.

Sincerely,

Saeed