About SAPT (DFT)

How the appropriate value for “sapt_dft_grac_shift_a” and " sapt_dft_grac_shift_b" should be determined prior to running a SAPT (DFT) task?

Hm, the SAPT(DFT) code is currently undergoing testing, so unfortunately I can’t recommend using it at the present time. My student Yi is testing it.


Dear Professor Sherrill,

It’s my great pleasure to receive a comment from you.

Too many thanks for your kindly attention to notify me with your much valuable comment.



Professor Sherrill,
I am doing a small work on hydrogen bonding of radical systems with m062x/6-311++G** level. I am very interested to use DFT-SAPT for this. In this scenario, could you suggest other methods for energy partitioning scheme?