Dear SAPT developers,
Please kindly let me ask a question regarding SAPT calculations using user-defined basis sets.
Please suppose we are going to perform a SAPT calculation for the intermolecular halogen-bond interaction in a given system such as H3N…ICl. In addition, it is desirable to perform SAPT calculation at SAPT2+(3)dMP2/aug-cc-pVTZ level.
We know that aug-cc-pVTZ basis set is not defined for Iodine atom and, instead, aug-cc-pVTZ-PP basis set should be employed. Indeed, the following keywords could be used for N, H, and Cl atoms:
set {
basis aug-cc-pVTZ
df_basis_scf aug-cc-pvtz-jkfit
df_basis_sapt aug-cc-pvtz-ri
scf_type DF
guess sad
freeze_core True
}
energy(‘sapt2+(3)dmp2’)
But how should aug-cc-pVTZ-PP basis set be used for I? In other words, how should be input file (key words) for the considered system? I do not know how the orbital as well as jkfit and ri basis sets should be employed for I (iodine atom).
Is it necessary to download aug-cc-pVTZ-PP orbital, jkfit, and ri basis sets from “https://www.basissetexchange.org/” for iodine and, then, include them to the “basis” folder of SAPT? If so, how? How should they be called within calculations? I am quite confused with the given system!
I would be much grateful if you kindly let me know details in a step-by-step manner since I am very beginner in SAPT.
In advance, your kind attention is highly appreciated.
Sincerely,
Saeed