Comment on "Excitations in photoactive molecules from quantum Monte Carlo" [J. Chem. Phys. 121, 5836 (2004)].
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.
Doltsinis
Nikos L
NL
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
Fink
Karin
K