Response to "Comment on 'Four-component relativistic density functional calculations of heavy diatomic molecules' " [J. Chem. Phys. 113, 2506 (2000)].

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 Wu¨llen 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. © 2000 American Institute of Physics. [ABSTRACT FROM AUTHOR]