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dc.contributor.authorManohar, Prashant Uday-
dc.date.accessioned2021-11-11T10:56:48Z-
dc.date.available2021-11-11T10:56:48Z-
dc.date.issued2008-11-18-
dc.identifier.urihttps://aip.scitation.org/doi/full/10.1063/1.3013087-
dc.identifier.urihttp://dspace.bits-pilani.ac.in:8080/xmlui/handle/123456789/3328-
dc.description.abstractA noniterative š‘7 triples correction for the equation-of-motion coupled-cluster method with single and double substitutions (CCSD) is presented. The correction is derived by second-order perturbation treatment of the similarity-transformed CCSD Hamiltonian. The spin-conserving variant of the correction is identical to the triples correction of Piecuch and co-workers [Mol. Phys. 104, 2149 (2006)] derived within method-of-moments framework and is not size intensive. The spin-flip variant of the correction is size intensive. The performance of the correction is demonstrated by calculations of electronic excitation energies in methylene, nitrenium ion, cyclobutadiene, ortho-, meta-, and para-benzynes, 1,2,3-tridehydrobenzene, as well as Cā€“C bond breaking in ethane. In all cases except cyclobutadiene, the absolute values of the correction for energy differences were 0.1 eV or less. In cyclobutadiene, the absolute values of the correction were as large as 0.4 eV. In most cases, the correction reduced the errors against the benchmark values by about a factor of 2ā€“3, the absolute errors being less than 0.04 eV.en_US
dc.language.isoenen_US
dc.publisherAIPen_US
dc.subjectChemistryen_US
dc.subjectPerturbative triplesen_US
dc.titleA noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutionsen_US
dc.typeArticleen_US
Appears in Collections:Department of Chemistry

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