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The IPEA dilemma in CASPT2

Multi-configurational second order perturbation theory (CASPT2) has become a very popular method for describing excited-state properties since its development in 1990. To account for systematic errors found in the calculation of dissociation energies, an empirical correction applied to the zeroth-or...

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Detalles Bibliográficos
Autores principales:	Zobel, J. Patrick, Nogueira, Juan J., González, Leticia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2017
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5452265/ https://www.ncbi.nlm.nih.gov/pubmed/28572908 http://dx.doi.org/10.1039/c6sc03759c

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