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|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.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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