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Bond breaking coupled cluster methods

P. Piecuch and L. Adamowicz, /. Chem. Phys., 102, 898 (1995). Breaking Bonds with the State-Selective Multireference Coupled-Cluster Methods Employing the Single-Reference Formalism. [Pg.135]

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]

Performance of Block Correlated Coupled Cluster Method with the CASSCF Reference Function for Carbon-Carbon Bond Breaking in Hydrocarbons... [Pg.241]

Abstract The block correlated coupled cluster method, with the complete active-space self-consistent-field reference function (CAS-BCCC), has been applied to investigate the bond-breaking potential energy surfaces (PESs) for a C—C bond in two alkanes (ethane and 2,3-dimethyl-butane) and a C=C bond in two alkenes (ethylene and 2,3-dimethyl-2-butene). The results are compared with those from other multireference methods (CASPT2, MR-CISD, and MR-CISD+Q). It is demonstrated that the CAS-BCCC method can provide more accurate PESs for C—C bond-breaking PESs than CASPT2 and MR-CISD. The overall performance of CAS-BCCC is shown to be comparable to that of MR-CISD-pQ for systems under study. [Pg.241]

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]

Krylov AI (2006) Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals. Acc Chem Res 39 83-91... [Pg.330]

The method of moments of coupled-cluster equations (MMCC) is extended to potential energy surfaces involving multiple bond breaking by developing the quasi-variational (QV) and quadratic (Q) variants of the MMCC theory. The QVMMCC and QMMCC methods are related to the extended CC (ECC) theory, in which products involving cluster operators and their deexcitation counterparts mimic the effects of higher-order clusters. The test calculations for N2 show that the QMMCC and ECC methods can provide spectacular improvements in the description of multiple bond breaking by the standard CC approaches. [Pg.37]

Recent years have witnessed a considerable activity towards extending the standard single-reference coupled-cluster (CC) methods (1-9) to potential energy surfaces (PESs) involving bond breaking without invoking a multireference description (see, e.g., refs 9-31). Undoubtedly, it would be very useful if we could routinely calculate large portions of molecular PESs with the ease-... [Pg.37]

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See also in sourсe #XX -- [ Pg.52 , Pg.53 ]

See also in sourсe #XX -- [ Pg.52 , Pg.53 ]



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Bond breaking

Bond breaking methods

Cluster coupled

Cluster method

Clusters bonding

Couple cluster methods

Coupled Cluster methods

Coupled method coupling

Coupling break

Method clustering

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