Perturbative treatment of triple excitations in internally contracted multireference coupled cluster theory

Internally contracted multireference coupled cluster (ic-MRCC) methods with perturbative treatment of triple excitations are formulated based on Dyall's definition of a zeroth-order Hamiltonian. The iterative models ic-MRCCSDT-1, ic-MRCC3, and their variants ic-MRCCSD(T), ic-MRCC(3) which deter...

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Veröffentlicht in:	The Journal of chemical physics 2012-05, Vol.136 (20), p.204107-204107-18
Hauptverfasser:	Hanauer, Matthias, Köhn, Andreas
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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