Symmetry-Adapted Perturbation Theory Based on Multiconfigurational Wave Function Description of Monomers.

ABSTRACT: We present a formulation of the multiconfigurational (MC) wave function symmetry-adapted perturbation theory (SAPT). The method is applicable to noncovalent interactions between monomers which require a multiconfigurational description, in particular when the interacting system is strongly correlated or in an electronically excited state. SAPT(MC) is based on one- and two-particle reduced density matrices of the monomers and assumes the single-exchange approximation for the exchange energy contributions. Second-order terms are expressed through response properties from extended random phase approximation (ERPA). The dispersion components of SAPT(MC) have been introduced in our previous works [Hapka, M. J. Chem. Theory Comput. 2019, 15, 1016-1027; Hapka, M. J. Chem. Theory Comput.

SUBMITTER: Hapka M 

PROVIDER: S-EPMC8444344 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature