ArticleJournal of chemical theory and computation2025
Computation of Exchange Couplings by Means of an Exchange-Dedicated Perturbation Theory.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The accurate computation of high-spin/low-spin gaps remains a challenging task in computational chemistry, with significant implications for both theoretical studies and experimental applications. In this work, we present an exchange-dedicated perturbation theory (EDPT2) that allows an efficient calculation of exchange couplings in magnetic systems. Our approach builds on a previously developed second-order perturbative scheme based on de Loth's formalism but refines the treatment of singlet wave functions by explicitly incorporating ionic determinants in the zeroth-order description. The EDPT2 method is derived from a two-electron-two-center model and can be applied to multispin systems using minimal CAS-generated orbitals. A key advantage of EDPT2 lies in its computational efficiency, with a scaling of
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