✦ LIBER ✦

Comparison between limited CI and valence bond calculations for van der Waals systems: application to the H2H2 potentials

✍ Scribed by H. Lavendy; J.M. Robbe; J.P. Flament

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 347 KB
Volume: 196
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)85985-j

No coin nor oath required. For personal study only.

✦ Synopsis

We present a comparison between two methods for calculating the interaction energy of neutral van der Waals systems: (i) a self-consistent field followed by selected configuration-interaction (SCF+CI) calculation in which we show that the basis set superposition error (BSSE) is small and correctly evaluated. This method was used in a preceding paper but here the use of a more extended basis set of functions improves our previous results; (ii) an ab initio valence bond method using the same basis set and the same molecular orbitals in which the BSSE is excluded in a clear physical way. Results obtained in these two representations are comparable with the most recent theoretical work and illustrate the efficiency of our CI method in calculations for van der Waals complexes.