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dc.contributor.authorTakatani, Taiten_US
dc.contributor.authorHohenstein, Edward G.en_US
dc.contributor.authorSherrill, C. Daviden_US
dc.date.accessioned2012-12-14T14:52:42Z
dc.date.available2012-12-14T14:52:42Z
dc.date.issued2008-03-28
dc.identifier.citationTakatani, Tait and Hohenstein, Edward G. and Sherrill, C. David, "Improvement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energy," Journal of Chemical Physics, 128, 12, (March 28 2008)en_US
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1853/45544
dc.description© 2008 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.2883974en_US
dc.descriptionDOI: 10.1063/1.2883974en_US
dc.description.abstractThere has been much interest in cost-free improvements to second-order Moller-Plesset perturbation theory (MP2) via scaling the same- and opposite-spin components of the correlation energy (spin-component scaled MP2). By scaling the same- and opposite-spin components of the double excitation correlation energy from the coupled-cluster of single and double excitations (CCSD) method, similar improvements can be achieved. Optimized for a set of 48 reaction energies, scaling factors were determined to be 1.13 and 1.27 for the same- and opposite-spin components, respectively. Preliminary results suggest that the spin-component scaled CCSD (SCS-CCSD) method will outperform all MP2 type methods considered for describing intermolecular interactions. Potential energy curves computed with the SCS-CCSD method for the sandwich benzene dimer and methane dimer reproduce the benchmark CCSD(T) potential curves with errors of only a few hundredths of 1 kcal mol⁻¹ for the minima. The performance of the SCS-CCSD method suggests that it is a reliable, lower cost alternative to the CCSD(T) method.en_US
dc.language.isoen_USen_US
dc.publisherGeorgia Institute of Technologyen_US
dc.subjectCoupled cluster calculationsen_US
dc.subjectIntermolecular mechanicsen_US
dc.subjectOrganic compoundsen_US
dc.subjectPerturbation theoryen_US
dc.subjectPotential energy surfacesen_US
dc.titleImprovement of the coupled-cluster singles and doubles method via scaling same- and opposite-spin components of the double excitation correlation energyen_US
dc.typeArticleen_US
dc.contributor.corporatenameGeorgia Institute of Technology. Center for Organic Photonics and Electronicsen_US
dc.contributor.corporatenameGeorgia Institute of Technology. School of Chemistry and Biochemistryen_US
dc.publisher.originalAmerican Institute of Physicsen_US
dc.identifier.doi10.1063/1.2883974


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