I’m interested in comparing the interactions energy between two molecules which will adopt different configurations. The system is basically CNOH plus a few F, Cl, Br.
It seems that my computation resource could afford aug-cc-pVDZ or def2-TZVPD.
I know that for DFT, def2-TZVPD is better than aug-cc-pVDZ. but SAPT(DFT) would also need to do perturbation, so the diffuse functions are quite important.
I wonder what is developers opinion? Thank you.