SAPT0 how can I know the accuracy of the interaction components?


#1

Dear developers:
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
image
But I don’t know how to evalue my system (two molecules ,66 atoms) still.
Please give some advices,Thank you very much.


#2

This is exactly the right paper to read for how to judge the quality of the total SAPT0 interaction energies. Unfortunately, however, the next paper in the series on evaluating the quality of SAPT interaction components is still in the works – but it is on our list of things to do in the Sherrill group. Sorry not to offer a more satisfactory answer!


#3

Thumbs up on a new paper benchmarking the quality of the int. components :slight_smile: