Comment on 'Intermolecular interaction potentials of the methane dimer from the local density approximation'

To verify the recently calculated intermolecular interaction potentials of the methane dimer within the density functional theory using the (Perdew) local density approximation (LDA) [Chen et al., Phys. Rev. A 69, 034701 (2004)], we have performed a parallel series of calculations using the LDA/6-31...

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Bibliographic Details
Published in:Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2006-01, Vol.73 (1)
Main Authors: Li, Arvin H.-T., Chao, S.D.
Format: Article
Language:English
Subjects:
APPROXIMATIONS
ATOMIC AND MOLECULAR PHYSICS
DENSITY
DENSITY FUNCTIONAL METHOD
DIMERS
FUNCTIONALS
INTERMOLECULAR FORCES
METHANE
POTENTIAL ENERGY
POTENTIALS
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Summary:To verify the recently calculated intermolecular interaction potentials of the methane dimer within the density functional theory using the (Perdew) local density approximation (LDA) [Chen et al., Phys. Rev. A 69, 034701 (2004)], we have performed a parallel series of calculations using the LDA/6-311++G (3df, 3pd) level of theory with selected exchange functionals (B, G96, MPW, O, PBE, PW91, S, and XA). None of the above calculated intermolecular interaction potentials from the local density approximation reproduce the results reported in the commented paper. In addition, we point out the inappropriateness of using the Lennard-Jones function to model the long-range parts of the calculated intermolecular interaction potentials, as suggested positively by Chen et al.
ISSN:1050-2947
1094-1622
DOI:10.1103/PHYSREVA.73.0