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The CC3 model : An iterative coupled cluster approach including connected triples

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The CC3 model : An iterative coupled cluster approach including connected triples

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dc.contributor.author Koch, Henrik
dc.contributor.author Christiansen, Ove
dc.contributor.author Jorgensen, Poul
dc.contributor.author Sánchez de Merás, Alfredo
dc.contributor.author Helgaker, Trygve
dc.date.accessioned 2010-06-21T10:43:53Z
dc.date.available 2010-06-21T10:43:53Z
dc.date.issued 1997
dc.identifier.citation KOCH, Henrik ; CHRISTIANSEN, Ove ; JORGENSEN, Poul ; SANCHEZ DE MERÁS, Alfredo M. ; HERGAKER, Trygve. The CC3 model: An iterative coupled cluster approach including connected triples. En: Journal of Chemical Physics, 1997, vol. 106, no. 5 en
dc.identifier.uri http://hdl.handle.net/10550/13038
dc.description.abstract An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cluster parametrization is used for the wave function and the method of undetermined Lagrange multipliers is applied to set up a variational coupled cluster energy expression. In this variational formulation, the nth-order amplitudes determine the energy to order 2n+1 and the nth-order multipliers determine the energy to order 2n+2. We have developed an iterative approximate coupled cluster singles, doubles, and triples model CC3, where the triples amplitudes are correct through second order and the singles amplitudes are treated without approximations due to the unique role of singles as approximate orbital relaxation parameters. The compact energy expressions obtained from the variational formulation exhibit in a simple way the relationship between CC3, CCSDT-1a [Lee et al., J. Chem. Phys. 81, 5906 (1984)] CCSDT-1b models [Urban et al., J. Chem. Phys. 83, 4041 (1985)], and the CCSD(T) model [Raghavachari et al., Chem. Phys. Lett. 157, 479 (1989)]. Sample calculations of total energies are presented for the molecules H2O, C2, CO, and C2H4. Comparisons are made with full CCSDT, CCSDT-1a, CCSDT-1b, CCSD(T), and full configuration interaction (FCI) results. These calculations demonstrate that CC3 and CCSD(T) give total energies of a similar quality. If results obtained by CC3 and CCSD(T) differ significantly, neither method can be trusted. In contrast to CCSD(T), time-dependent response functions can be obtained for CC3. en_US
dc.language.iso en en
dc.subject Perturbation theory ; Many-body problems ; Coupled cluster calculations ; Iterative methods ; Wave functions ; Variational techniques en
dc.title The CC3 model : An iterative coupled cluster approach including connected triples en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.473322 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000106000005001808000001&idtype=cvips&prog=normal&doi=10.1063/1.473322 en

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