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Simple Models for Difficult Electronic Excitations

Barca, Giuseppe M. J ; Gilbert, Andrew T. B ; Gill, Peter M. W

Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1501-1509 [Periódico revisado por pares]

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Título:
Simple Models for Difficult Electronic Excitations
Autor: Barca, Giuseppe M. J ; Gilbert, Andrew T. B ; Gill, Peter M. W
Assuntos: Charge transfer ; Intersections
É parte de: Journal of chemical theory and computation, 2018-03, Vol.14 (3), p.1501-1509
Notas: ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
Descrição: We present a single-determinant approach to three challenging topics in the chemistry of excited states: double excitations, charge-transfer states, and conical intersections. The results are obtained by using the Initial Maximum Overlap Method (IMOM) which is a modified version of the Maximum Overlap Method (MOM). The new algorithm converges better than the original, especially for these difficult problems. By considering several case studies, we show that a single-determinant framework provides a simple and accurate alternative for modeling excited states in cases where other low-cost methods, such as CIS and TD-DFT, either perform poorly or fail completely.
Editor: United States: American Chemical Society
Idioma: Inglês

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