Dear Researchers,
Suppose that a simple complexation reaction leading to non-covalent bonded complex AB, A+B—>A…B, is going to be studied in the presence of a given solvent. In addition, the corresponding interaction energy should be decomposed to its components through SAPT analysis in PSI4 code. Please let me know how the solvent effects should be included within SAPT analysis.
To reach this purpose, is it enough to use optimized geometry of AB in solvent for SAPT analysis?
In advance, many thanks for any kind attention.
Sincerely,
Saeed