A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene

We propose a computational strategy that enables ionic and covalent pipi* excited states to be described in a balanced way. This strategy depends upon (1) the restricted active space self-consistent field method, in which the dynamic correlation between core sigma and valence pi electrons can be des...

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Veröffentlicht in:	The Journal of chemical physics 2004-05, Vol.120 (17), p.7849-7860
Hauptverfasser:	Boggio-Pasqua, Martial, Bearpark, Michael J, Klene, Michael, Robb, Michael A
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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