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.
SAPT(DFT) wB97X-V Error
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.