I use SAPT0/jun-cc-pVDZ to decompose the interaction energies of two interacting molecules complexes into electrostatic, exchange, induction and dispersion terms. Hydrogen bonds formed in this system.
Eelst ,Eind, and Edisp was -40.45, -16.97, and -15.4 kcal/mol.(sSAPT0)
But how can I know the accuracy of the interaction components?
I have read the below paper
But I don’t know how to evalue my system (two molecules ,66 atoms) still.
Please give some advices,Thank you very much.