Autor segons l'article: Sanchez-Mansilla, A.; Sousa, C.; Kathir, R. K.; Broer, R.; Straatsma, T. P.; de Graaf, C.;
Departament: Química Física i Inorgànica
Autor/s de la URV: De Graaf, Cornelis / Sánchez Mansilla, Aitor María
Paraules clau: Spin transitions Open-shell Implementation Hole states Hamiltonians Excitations Energy differences Broken orbital-symmetry Binuclear complexes 2nd-order perturbation-theory
Resum: 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.
Àrees temàtiques: 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
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: coen.degraaf@urv.cat aitor.sanchezm@estudiants.urv.cat
Identificador de l'autor: 0000-0001-8114-6658
Data d'alta del registre: 2024-09-07
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp00772j
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Physical Chemistry Chemical Physics. 24 (19): 11931-11944
Referència 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 de l'article: 10.1039/d2cp00772j
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2022
Tipus de publicació: Journal Publications
Repositori URV