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dc.citation.endPage 1019 -
dc.citation.number 3 -
dc.citation.startPage 1006 -
dc.citation.title JOURNAL OF CHEMICAL THEORY AND COMPUTATION -
dc.citation.volume 11 -
dc.contributor.author Costa, Ramon -
dc.contributor.author Valero, Rosendo -
dc.contributor.author Maneru, Daniel Reta -
dc.contributor.author Moreira, Iberio de P.R. -
dc.contributor.author Illas, Francesc -
dc.date.accessioned 2023-12-22T01:37:44Z -
dc.date.available 2023-12-22T01:37:44Z -
dc.date.created 2015-04-01 -
dc.date.issued 2015-03 -
dc.description.abstract The performance of a series of wave function and density functional theory based methods in predicting the magnetic coupling constant of a family of heterodinuclear magnetic complexes has been studied. For the former, the accuracy is similar to other simple cases involving homodinuclear complexes, the main limitation being a sufficient inclusion of dynamical correlation effects. Nevertheless, these series of calculations provide an appropriate benchmark for density functional theory based methods. Here, the usual broken symmetry approach provides a convenient framework to predict the magnetic coupling constants but requires deriving the appropriate mapping. At variance with simple dinuclear complexes, spin projection based techniques cannot recover the corresponding (approximate) spin adapted solution. Present results also show that current implementation of spin flip techniques leads to unphysical results. -
dc.identifier.bibliographicCitation JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.11, no.3, pp.1006 - 1019 -
dc.identifier.doi 10.1021/ct5011483 -
dc.identifier.issn 1549-9618 -
dc.identifier.scopusid 2-s2.0-84924415013 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/11141 -
dc.identifier.url http://pubs.acs.org/doi/abs/10.1021/ct5011483 -
dc.identifier.wosid 000350918300018 -
dc.language 영어 -
dc.publisher AMER CHEMICAL SOC -
dc.title Spin adapted versus broken symmetry approaches in the description of magnetic coupling in heterodinuclear complexes -
dc.type Article -
dc.description.isOpenAccess FALSE -
dc.relation.journalWebOfScienceCategory Chemistry, Physical; Physics, Atomic, Molecular & Chemical -
dc.relation.journalResearchArea Chemistry; Physics -
dc.description.journalRegisteredClass scie -
dc.description.journalRegisteredClass scopus -
dc.subject.keywordPlus DENSITY-FUNCTIONAL THEORY -
dc.subject.keywordPlus 2ND-ORDER PERTURBATION-THEORY -
dc.subject.keywordPlus NONLINEAR-OPTICAL PROPERTIES -
dc.subject.keywordPlus AB-INITIO -
dc.subject.keywordPlus HARTREE-FOCK -
dc.subject.keywordPlus CONFIGURATION-INTERACTION -
dc.subject.keywordPlus THEORETICAL DESCRIPTION -
dc.subject.keywordPlus TRANSITION ENERGIES -
dc.subject.keywordPlus ORGANIC DIRADICALS -
dc.subject.keywordPlus METAL -

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