Comment on “Dynamic factors in the reactions between the magic cluster Al13− and HCl/HI” by Q. H. Yuan, J. Li, and Z.-F. Liu, Phys. Chem. Chem. Phys., 2011, 13, 9871: a wavefunction instability problem

Abstract

We have investigated the wavefunction instabilities in the reaction between a metal cluster Al₁₃⁻ and a simple molecule HI. This work shows that Hartree–Fock instability problems are appreciably responsible for the reported discrepancy between density functional and coupled-cluster results.