Large‐scale calculations of excitation energies in coupled cluster theory : The singlet excited states of benzene
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Large‐scale calculations of excitation energies in coupled cluster theory : The singlet excited states of benzene

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Large‐scale calculations of excitation energies in coupled cluster theory : The singlet excited states of benzene

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dc.contributor.author Christiansen, Ove
dc.contributor.author Koch, Henrik
dc.contributor.author Halkier, Asger
dc.contributor.author Jørgensen, Poul
dc.contributor.author Helgaker, Trygve
dc.contributor.author Sánchez de Merás, Alfredo
dc.date.accessioned 2010-06-18T08:06:25Z
dc.date.available 2010-06-18T08:06:25Z
dc.date.issued 1996
dc.identifier.uri http://hdl.handle.net/10550/12994
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000105000016006921000001&idtype=cvips&prog=normal&doi=10.1063/1.471985 en
dc.source CHRISTIANSEN, Ove ; KOCH, Henrik ; JORGENSEN, Poul ; HELGAKER, Trygve ; SÁNCHEZ DE MERÁS, Alfredo. Large‐scale calculations of excitation energies in coupled cluster theory: The singlet excited states of benzene. En: Journal of Chemical Physics, 1996, vol. 105, no. 16 en
dc.subject Benzene ; Excited States ; Calculation Methods ; Algorithms ; Triplets ; Electronic Structure ; Configuration Interaction ; Correlation Functions ; Electron Correlation en
dc.title Large‐scale calculations of excitation energies in coupled cluster theory : The singlet excited states of benzene en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.471985 en
dc.description.abstractenglish Algorithms for calculating singlet excitation energies in the coupled cluster singles and doubles (CCSD) model are discussed and an implementation of an atomic‐integral direct algorithm is presented. Each excitation energy is calculated at a cost comparable to that of the CCSD ground‐state energy. Singlet excitation energies are calculated for benzene using up to 432 basis functions. Basis‐set effects of the order of 0.2 eV are observed when the basis is increased from augmented polarized valence double‐zeta (aug‐cc‐pVDZ) to augmented polarized valence triple‐zeta (aug‐cc‐pVTZ) quality. The correlation problem is examined by performing calculations in the hierarchy of coupled cluster models CCS, CC2, CCSD, and CC3, as well as by using the CCSDR(3) perturbative triples corrections. The effect of triple excitations are less than 0.2 eV for all excitations except for the 2 1E2g state. The calculated excitation energies are compared with experiment and other theoretical results. en
dc.description.private sanchez@uv.es en

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