Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics.

ABSTRACT: Spin-state energetics of transition metal complexes remain one of the most challenging targets for electronic structure methods. Among single-reference wave function approaches, local correlation approximations to coupled cluster theory, most notably the domain-based local pair natural orbital (DLPNO) approach, hold the promise of bringing the accuracy of coupled cluster theory with single, double, and perturbative triple excitations, CCSD(T), to molecular systems of realistic size with acceptable computational cost. However, recent studies on spin-state energetics of iron-containing systems raised doubts about the ability of the DLPNO approach to adequately and systematically approximate energetics obtained by the reference-quality complete active space second-order perturbation theory wi

SUBMITTER: Drosou M 

PROVIDER: S-EPMC9202354 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature