Reply to "Comment on 'Natural Bond Orbitals and the Nature of the Hydrogen Bond'".

Abstract

Most of the Comment by Weinhold and Glendening (WG) (1) does not address the criticism of the natural bond orbital (NBO) approach to charge transfer set out in Stone’s paper (2) but seeks to find fault with symmetry-adapted perturbation theory (SAPT), although Stone’s criticism does not depend on comparisons with SAPT. The only part of their Comment that does address the issue is the discussion of their Figure 6, and that misses the point entirely, as we shall explain.