We are trying to calculate the molecule in the excited state, donor-acceptor structure, using SAPT. At this time, it is a predominantly donor to acceptor charge transfer state. At first, I tried to use FISAPT, but it did not support triplet calculation, so I extracted only the fragment of interest and calculated SAPT. So I created the s1 state input file as below.
XPT_s1_sepa_sapt.dat (3.1 KB)
However, the calculation results showed an unphysically large interaction energy value. So, what I would like to ask is the following.
- Is this input file correct? If correct, is the value unphysical because we isolated one molecule?
- Does the excited state require other settings?
- Should I use another method or program?
thank you very much.