N. Kurita et H. Sekino, Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms, CHEM P LETT, 348(1-2), 2001, pp. 139-146
To evaluate the accuracy of density functional theory (DFT) for describing
van der Waals interaction, we performed CCSD(T), MP4(SDTQ) and several DFT
calculations for the He dimer. The results clarified that (1) CCSD(T) and M
P4(SDTQ) with an 'adjusted' diffuse basis-set reproduce the experimental bi
nding energy as well as the equilibrium distance, (2) MP3 and MP2 underesti
mate the binding energy, (3) B3LYP and B3PW91 completely fail to describe t
he binding, (4) Perdew-Wang exchange-correlation functional and its modifie
d ones can provide a He-He binding state, although the calculated binding e
nergies are largely overestimated. The basis-set dependence of the binding
energy was also discussed. (C) 2001 Elsevier Science B.V. All rights reserv
ed.