Hello there, I am using this input file for SAPT0. I am getting quite positive induction energy for some systems under concern. But for related other systems, I am observing negative induction energy, which I believe is has to be.
I am attaching the input file, would you be kind enough to explain the highly positive induction term?
set basis aug-cc-pVTZ
Cl 0.00000 0.78880 0.00000
Br 0.06952 -1.35210 0.00000
O -0.16772 3.73521 0.00000
H -1.09129 4.03237 0.00000
I am obtaining induction energy of 66.78964922 kcal/mol. Is there a problem with the code?