Can you please tell me if it is possible to compare the calculated energy of charge transfer according to SAPT0 (-st) with the energy E2 NBO. The trend is following for my systems.
SAAPT0 / NBO
Charge Transfer,/ E2, kcal/mol
1 0.3/ 8.7
2 2.1/ 12.7
3 3.2 / 14.9
Thank you for your attention.
In general, no. They are differently defined.
The difficulty lies in the fact that CT is well understood as a chemical concept, but poorly defined as a physical/mathematical term.
Thus CT among EDA schemes is very difficult to compare with each and can even be different by an order of magnitude (I dont find the paper that nicely showed this).