Comparison of Density Functional and Correlated Wave Function Methods for the Prediction of Cu(II) Hyperfine Coupling Constants.

ABSTRACT: The reliable prediction of Cu(II) hyperfine coupling constants remains a challenge for quantum chemistry. Until recently only density functional theory (DFT) could target this property for systems of realistic size. However, wave function based methods become increasingly applicable. In the present work, we define a large set of Cu(II) complexes with experimentally known hyperfine coupling constants and use it to investigate the performance of modern quantum chemical methods for the prediction of this challenging spectroscopic parameter. DFT methods are evaluated against orbital-optimized second-order Møller-Plesset (OO-MP2) theory and coupled cluster calculations including singles and doubles excitations, driven by the domain-based local pair natural orbital approach (DLPNO-CCSD). Special

SUBMITTER: Gomez-Pineiro RJ 

PROVIDER: S-EPMC7756273 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature