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Removal of dependencies from nearly complete basis sets. Calculations on the helium dimer

✍ Scribed by Tanja van Mourik; Robert Jan Vos; Joop H. van Lenthe; Frans B. van Duijneveldt

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 169 KB
Volume: 63
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)63:4<805::aid-qua1>3.0.co;2-#

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✦ Synopsis

A method is devised for dealing with almost linearly dependent basis sets that contain large sets of bond functions. Using the largest of such basis sets, LARSAT, the second-order Møller-Plesset polarization dispersion energy of the helium dimer is calculated to be y17.08 K at R s 5.6 bohrs. MR-SDCI calculations, employing a set of 37 reference configurations, were performed for the helium dimer with several basis sets at 4.0 and 5.6 bohrs. Size-extensivity corrections were included to take into account the R dependency of the size-extensivity error in MR-SDCI calculations. The He 2 interaction energies computed with basis LARSAT are y10.92 K at 5.6 bohrs and 295.1 K at 4.0 bohrs. The 37-MR-SDCI calculations with basis LARSAT almost reproduce the He 2 Ž . full configuration interaction CI interaction energies computed with the same basis, at notably smaller cost.

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