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http://hdl.handle.net/1942/7245
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DC Field | Value | Language |
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dc.contributor.author | MARTIN, Jan | - |
dc.date.accessioned | 2007-12-20T16:14:23Z | - |
dc.date.available | 2007-12-20T16:14:23Z | - |
dc.date.issued | 1997 | - |
dc.identifier.citation | THEORETICAL CHEMISTRY ACCOUNTS, 97(1-4). p. 227-231 | - |
dc.identifier.uri | http://hdl.handle.net/1942/7245 | - |
dc.description.abstract | The 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.iso | en | - |
dc.publisher | Springer Berlin / Heidelberg | - |
dc.subject.other | Convergence; Coupling; Basis set; Electron correlation; Atomization energy | - |
dc.title | Coupling between the convergence behavior of basis set and electron correlation: a quantitative study | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 231 | - |
dc.identifier.issue | 1-4 | - |
dc.identifier.spage | 227 | - |
dc.identifier.volume | 97 | - |
dc.bibliographicCitation.oldjcat | - | |
dc.identifier.doi | 10.1007/s002140050256 | - |
item.accessRights | Closed Access | - |
item.contributor | MARTIN, Jan | - |
item.fullcitation | MARTIN, 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.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
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