Autor según el artículo: Sanchez-Mansilla, A.; Sousa, C.; Kathir, R. K.; Broer, R.; Straatsma, T. P.; de Graaf, C.;
Departamento: Química Física i Inorgànica
Autor/es de la URV: De Graaf, Cornelis / Sánchez Mansilla, Aitor María
Palabras clave: Spin transitions Open-shell Implementation Hole states Hamiltonians Excitations Energy differences Broken orbital-symmetry Binuclear complexes 2nd-order perturbation-theory
Resumen: Two different approaches have been implemented to include the effect of dynamic electron correlation in the Non-Orthogonal Configuration Interaction for Fragments (NOCI-F) method. The first is based on shifting the diagonal matrix elements of the NOCI matrix, while the second incorporates the dynamic correlation explicitly in the fragment wave functions used to construct the many-electron basis functions of the NOCI. The two approaches are illustrated for the calculation of the electronic coupling relevant in singlet fission and the coupling of spin moments in organic radicals. Comparison of the calculated diabatic couplings, the NOCI energies and wave functions shows that dynamic electron correlation is not only efficiently but also effectively incorporated by the shifting approach and can largely affect the coupling between electronic states. Also, it brings the NOCI coupling of the spin moments in close agreement with benchmark calculations.
Áreas temáticas: Química Physics, atomic, molecular & chemical Physics and astronomy (miscellaneous) Physics and astronomy (all) Physical and theoretical chemistry Odontología Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Ciência da computação Chemistry, physical Biotecnología Biodiversidade Astronomia / física
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: coen.degraaf@urv.cat aitor.sanchezm@estudiants.urv.cat
Identificador del autor: 0000-0001-8114-6658
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00772j
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Physical Chemistry Chemical Physics. 24 (19): 11931-11944
Referencia de l'ítem segons les normes APA: Sanchez-Mansilla, A.; Sousa, C.; Kathir, R. K.; Broer, R.; Straatsma, T. P.; de Graaf, C.; (2022). On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments. Physical Chemistry Chemical Physics, 24(19), 11931-11944. DOI: 10.1039/d2cp00772j
DOI del artículo: 10.1039/d2cp00772j
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2022
Tipo de publicación: Journal Publications
Repositori URV