Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7245
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dc.contributor.authorMARTIN, Jan-
dc.date.accessioned2007-12-20T16:14:23Z-
dc.date.available2007-12-20T16:14:23Z-
dc.date.issued1997-
dc.identifier.citationTHEORETICAL CHEMISTRY ACCOUNTS, 97(1-4). p. 227-231-
dc.identifier.urihttp://hdl.handle.net/1942/7245-
dc.description.abstractThe coupling between improvement of the basis set and the valence electron correlation method has been studied quantitatively for the total atomization energies (TAEs) of a number of small molecules, using basis sets of up to [7s6p5d4f3g2h/5s4p3d2f1g] quality. Very significant coupling is found to exist. Using a scaled basis set extrapolation beyond [6s5p4d3f2g/ 4s3p2d1f] at the MP2 or CCSD level, mean absolute errors of 0.18 and 0.15 kcal/mol, respectively, can be obtained for the TAEs of a number of small polyatomic molecules, compared to 0.12 kcal/mol using CCSD(T) throughout.-
dc.language.isoen-
dc.publisherSpringer Berlin / Heidelberg-
dc.subject.otherConvergence; Coupling; Basis set; Electron correlation; Atomization energy-
dc.titleCoupling between the convergence behavior of basis set and electron correlation: a quantitative study-
dc.typeJournal Contribution-
dc.identifier.epage231-
dc.identifier.issue1-4-
dc.identifier.spage227-
dc.identifier.volume97-
dc.bibliographicCitation.oldjcat-
dc.identifier.doi10.1007/s002140050256-
item.accessRightsClosed Access-
item.contributorMARTIN, Jan-
item.fullcitationMARTIN, Jan (1997) Coupling between the convergence behavior of basis set and electron correlation: a quantitative study. In: THEORETICAL CHEMISTRY ACCOUNTS, 97(1-4). p. 227-231.-
item.fulltextNo Fulltext-
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