A Lanczos-chain driven approach for calculating damped vibrational configuration interaction response functions

We present an approach based on the Lanczos method for calculating the vibrational configuration interaction response functions necessary for evaluating the pure vibrational contributions to the polarizabilities and first hyperpolarizabilities of molecules. The method iteratively builds a tridiagona...

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Veröffentlicht in:	The Journal of chemical physics 2010-09, Vol.133 (11), p.114102-114102-10
Hauptverfasser:	Hansen, Mikkel Bo, Seidler, Peter, Győrffy, Werner, Christiansen, Ove
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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