Magnetic Interactions in a [Co(II)₃Er(III)(OR)₄] Model Cubane through Forefront Multiconfigurational Methods.

ABSTRACT: Strong electron correlation effects are one of the major challenges in modern quantum chemistry. Polynuclear transition metal clusters are peculiar examples of systems featuring such forms of electron correlation. Multireference strategies, often based on but not limited to the concept of complete active space, are adopted to accurately account for strong electron correlation and to resolve their complex electronic structures. However, transition metal clusters already containing four magnetic centers with multiple unpaired electrons make conventional active space based strategies prohibitively expensive, due to their unfavorable scaling with the size of the active space. In this work, forefront techniques, such as density matrix renormalization group (DMRG), full configuration interaction

SUBMITTER: Han R 

PROVIDER: S-EPMC10210248 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature