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
Source: 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.
Keywords: Convergence; Coupling; Basis set; Electron correlation; Atomization energy
Document URI: http://hdl.handle.net/1942/7245
DOI: 10.1007/s002140050256
Type: Journal Contribution
Appears in Collections:Research publications

Show full item record

SCOPUSTM   
Citations

25
checked on Sep 3, 2020

WEB OF SCIENCETM
Citations

23
checked on May 14, 2022

Page view(s)

68
checked on May 18, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.