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Renormalized coupled-cluster

The isomerization process interconverting the three isomers depicted in Figure 4, with and without ammonia ligands, has been studied recently,54 58 using the completely renormalized coupled cluster level of theory, including... [Pg.265]

M. Wloch, J.R. Gour, K. Kowalski, P. Piecuch, Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules, J. Chem. Phys. 122 (2005) 214107. [Pg.342]

McGuire, M. J. Piecuch, P. Balancing dynamic and nondynamic correlation for diradical and aromatic transition states a renormalized coupled-cluster study of the Cope rearrangement of 1,5-hexadiene, J. Am. Chem. Soc. 2005,127, 2608-2614. [Pg.287]

RENORMALIZED COUPLED-CLUSTER METHODS THEORETICAL FOUNDATIONS AND APPLICATION TO THE POTENTIAL FUNCTION OF WATER... [Pg.63]

METHOD OF MOMENTS OF COUPLED-CLUSTER EQUATIONS AND RENORMALIZED COUPLED-CLUSTER APPROACHES... [Pg.69]

NUMERICAL RESULTS PROBING THE POTENTIAL ENERGY SURFACE OF THE WATER MOLECULE WITH THE STANDARD AND RENORMALIZED COUPLED-CLUSTER METHODS... [Pg.92]

Linear Scaling Local Correlation Extensions of the Standard and Renormalized Coupled-Cluster Methods... [Pg.131]

Keywords Coupled-cluster theory Local correlation methods Cluster-inmolecule formalism Linear scaling algorithms Single-reference coupled-cluster methods CCSD approach CCSD(T) approach Completely renormalized coupled-cluster approaches CR-CC(2,3) approach Large molecular systems Bond breaking Normal alkanes Water clusters... [Pg.131]

New noniterative coupled-cluster methods for bond breaking the method of moments of coupled-cluster equations and its quadratic variant and the renormalized and completely renormalized coupled-cluster approaches... [Pg.126]

Piecuch, P, 8c Wloch, M. (2005).Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian. The Journal of Chemical Physics, 123, 224105/1-10. [Pg.629]

See other pages where Renormalized coupled-cluster is mentioned: [Pg.266] [Pg.95] [Pg.63] [Pg.65] [Pg.67] [Pg.69] [Pg.71] [Pg.73] [Pg.75] [Pg.77] [Pg.78] [Pg.79] [Pg.81] [Pg.83] [Pg.85] [Pg.87] [Pg.89] [Pg.91] [Pg.93] [Pg.95] [Pg.97] [Pg.99] [Pg.101] [Pg.103] [Pg.105] [Pg.107] [Pg.109] [Pg.111] [Pg.113] [Pg.115] [Pg.117] [Pg.119] [Pg.122] [Pg.1173]

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Cluster coupled

Completely renormalized coupled clusters

Coupled cluster method renormalized

Renormalization

Renormalized coupled cluster approach

Renormalized coupled cluster theories