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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.citation	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.identifier.uri	http://hdl.handle.net/10550/12994
dc.description.abstract	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_US
dc.language.iso	en	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	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.471985	en
dc.type.hasVersion	VoR	es_ES
dc.identifier.url	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000105000016006921000001&idtype=cvips&prog=normal&doi=10.1063/1.471985	en