Comment on "Intermolecular interaction potentials of the methane dimer from the local density approximation"
Journal
Physical Review A - Atomic, Molecular, and Optical Physics
Journal Volume
73
Journal Issue
1
Date Issued
2006
Author(s)
Abstract
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, Phys. Rev. A 69, 034701 (2004)], we have performed a parallel series of calculations using the LDA6-311++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 © 2006 The American Physical Society.
Type
journal article