Targeting Doubly Excited States with Equation of Motion Coupled Cluster Theory Restricted to Double Excitations

The accurate description of doubly excited states using conventional electronic structure methods is remarkably challenging, primarily because such excited states require the inclusion of doubly or higher excited configurations or the application of multireference methods. We present a new approach...

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Veröffentlicht in:	Journal of chemical theory and computation 2019-01, Vol.15 (1), p.18-24
1. Verfasser:	Boguslawski, Katharina
Format:	Artikel
Sprache:	eng
Schlagworte:	Clusters Electron transfer Electronic structure Equations of motion Excitation
Online-Zugang:	Volltext
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