The generalized Hylleraas functional necessary for calculating BSSE-free intermolecular interactions is presented for the case when exclusion of BSSE results in non-Hermitian operators and the intra- and intermolecular interactions are treated in different orders of perturbations.
- Hylleraas functional
- basis set superposition error
- perturbation theory
ASJC Scopus subject areas
- Applied Mathematics