On the nonexistence of strictly diabatic molecular electronic bases

Brian K. Kendrick, C. Alden Mead, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)629-632
Number of pages4
JournalChemical Physics Letters
Issue number5-6
StatePublished - Nov 17 2000

Bibliographical note

Funding 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.


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