In a recent publication (M. Baer, A. Alijah, Chem. Phys. Lett. 319 (2000) 489), it is proposed that, contrary to a number of statements in the literature, it may indeed be possible to construct strictly diabatic electronic basis sets in molecular systems. We show that the result of Baer and Alijah is invalid.
Bibliographical noteFunding Information:
Part of this work was done under the auspices of the US Department of Energy under project No. 990015 of the Laboratory Directed Research and Development program at Los Alamos under Contract No. W-7405-ENG-36.