Abstract
Model potential (MP) method is used in SCF and dispersion energy calculations of weak interactions in Ar2, Kr2 and Xe2 dimers. The calculated SCF interaction energies at van der Waals region are very close to the ones from the best available all-electron (AE) calculations. The performance of both Moller-Plesset (M-P) and Epstein-Nesbet (E-N) schemes of the dispersion energy calculation is studied. The SCF interaction energy augmented with the E-N dispersion energy agree quite well with experimental energies. |For the Xe2 dimer the relativistic effects are included on the level of Cowan and Griffin's Relativistic Hartree-Fock (RHF) method and their influence on the total interaction energy in the van der Waals region is found to be quite substantial.
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