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Comment
. 2005 Feb 22;122(8):87101; discussion 87102.
doi: 10.1063/1.1844291.

Comment on "Excitations in Photoactive Molecules From Quantum Monte Carlo" [J. Chem. Phys. 121, 5836 (2004)]

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Comment on "Excitations in Photoactive Molecules From Quantum Monte Carlo" [J. Chem. Phys. 121, 5836 (2004)]

Nikos L Doltsinis et al. J Chem Phys. .

Abstract

It is shown that the qualitative differences between high-level ab initio calculations and restricted open-shell Kohn-Sham (ROKS) results for the lowest singlet excited electronic state of formaldimine along a particular isomerization path found by Schautz, Buda, and Filippi [J. Chem. Phys.121, 5836 (2004)] play a minor role in molecular dynamics simulations of photoisomerization at room temperature. In fact, ROKS yields, within its well-known limitations, a good representation of the physically relevant isomerization pathway.

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