A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism

This paper presents a rigorous state-specific multi-reference coupled cluster formulation of the method first proposed by Meller et al. [J. Chem. Phys. 104, 4068 (1996)]. Guess values of the amplitudes of the single and double excitations (the T ˆ operator) on the top of the references are extracted...

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Veröffentlicht in:	The Journal of chemical physics 2016-02, Vol.144 (6), p.064101-064101
Hauptverfasser:	Giner, E., David, G., Scemama, A., Malrieu, J. P.
Format:	Artikel
Sprache:	eng
Schlagworte:	Amplitudes Chemical Sciences Coefficients Configuration interaction Formalism Mathematical analysis or physical chemistry Parallel processing Theoretical and
Online-Zugang:	Volltext
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