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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/7245

Title: Coupling between the convergence behavior of basis set and electron correlation: a quantitative study
Authors: MARTIN, Jan
Issue Date: 1997
Publisher: Springer Berlin / Heidelberg
Citation: THEORETICAL CHEMISTRY ACCOUNTS, 97(1-4). p. 227-231
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.
URI: http://hdl.handle.net/1942/7245
DOI: 10.1007/s002140050256
Type: Journal Contribution
Appears in Collections: Research publications

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