Response to “Comment on ‘Four-component relativistic density functional calculations of heavy diatomic molecules’ ” [J. Chem. Phys. 113, 2506 (2000)

Abstract

We reply to the comment on our paper “Four-component relativistic density functional calculations of heavy diatomic molecules” [J. Chem. Phys. 112, 3499 (2000)] in which the values of our calculated spectroscopic constants for heavy diatomic molecules were reinvestigated. We point out that the improved spectroscopic constants presented by Liu and van Wüllen confirm our basic conclusion that the generalized gradient approximations tend to overcorrect errors of the bond lengths calculated by the local density approximation for molecules with heavy constituents.