Ab initio calculations on the H4 van der Waals dimer: perturbation dispersion energy versus CI treatment
- 1 January 1977
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 33 (1) , 139-146
- https://doi.org/10.1080/00268977700103121
Abstract
Ab initio SCF-CI calculations are performed on the (H2)2 dimer, including all singly and doubly-excited configurations with respect to the fundamental SCF configuration. The CI contribution to intermolecular energy is compared to the dispersion energy obtained from a perturbation treatment. Both procedures give a similar qualitative description, the CI values being slightly less attractive than the dispersion energies. The higher excitation contribution might be non-negligible in the CI treatment.Keywords
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