On the nonexistence of strictly diabatic molecular electronic bases

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

doi:10.1016/S0009-2614(00)01140-4

On the nonexistence of strictly diabatic molecular electronic bases

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

26 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	629-632
Number of pages	4
Journal	Chemical Physics Letters
Volume	330
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(00)01140-4
State	Published - 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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AU - Alden Mead, C.

AU - Truhlar, Donald G.

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N2 - 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.

AB - 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.

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On the nonexistence of strictly diabatic molecular electronic bases

Abstract

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