On the nonexistence of strictly diabatic molecular electronic bases

Authors
Kendrick, BK Mead, CA Truhlar, DG
Citation
Bk. Kendrick et al., On the nonexistence of strictly diabatic molecular electronic bases, CHEM P LETT, 330(5-6), 2000, pp. 629-632
Citations number
7
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
330
Issue
5-6
Year of publication
2000
Pages
629 - 632
Database
ISI
SICI code
0009-2614(20001117)330:5-6<629:OTNOSD>2.0.ZU;2-O
Abstract
In a recent publication (M. Baer, A. Alijah, Chem. Phys. Lett. 319 (2000) 4 89), it is proposed that, contrary to a number of statements in the literat ure, it may indeed be possible to construct strictly diabatic electronic ba sis sets in molecular systems. We show that the result of Baer and Alijah i s invalid. (C) 2000 Elsevier Science B.V. All rights reserved.