ACCSD(T) Energies and Forces: Improving Upon CCSD(T)

Coupled-cluster theory with singles, doubles and perturbative triples [CCSD(T)] is a high-accuracy reference to which other methods are measured; however, away from equilibrium RHF based CCSD(T) often fails. To remedy this failure, the LambdaCCSD(T) method was introduced and implemented for both ene...

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Veröffentlicht in:	Computation in Modern Science and Engineering, Volume 2, Part A (AIP Conference Proceedings Volume 963) Volume 2, Part A (AIP Conference Proceedings Volume 963), 2007-01, Vol.963, p.126-129
Hauptverfasser:	Taube, Andrew G, Bartlett, Rodney J
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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