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Exploring the Limits of Second- and Third-Order Moller-Plesset Perturbation Theories for Noncovalent Interactions: Revisiting MP2.5 and Assessing the Importance of Regularization and Reference Orbitals.


ABSTRACT: This work systematically assesses the influence of reference orbitals, regularization, and scaling on the performance of second- and third-order Møller-Plesset perturbation theory wave function methods for noncovalent interactions (NCIs). Testing on 19 data sets (A24, DS14, HB15, HSG, S22, X40, HW30, NC15, S66, AlkBind12, CO2Nitrogen16, HB49, Ionic43, TA13, XB18, Bauza30, CT20, XB51, and Orel26rad) covers a wide range of different NCIs including hydrogen bonding, dispersion, and halogen bonding. Inclusion of potential energy surfaces from different hydrogen bonds and dispersion-bound complexes gauges accuracy for nonequilibrium geometries. Fifteen methods are tested. In notation where nonstandard choices of orbitals are denoted as methods:orbitals, these are MP2, κ-MP2, SCS-MP2, OOMP2, κ-O

SUBMITTER: Loipersberger M 

PROVIDER: S-EPMC9948597 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature