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

23 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

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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.",

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