期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 9, 期 10, 页码 4526-4541出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct400598b
关键词
-
资金
- European Union Seventh Framework Programme under the IEF [326652]
A number of commonly available density functionals have been tested for their ability to describe the energetics and the geometry at conical intersections in connection with the spin-restricted ensemble referenced Kohn-Sham (REKS) method. The minimum energy conical intersections have been optimized for several molecular systems, which are widely used as paradigmatic models of photochemical rearrangements and models of biological chromophores. The results of the calculations are analyzed using the sign-change theorem of Longuet-Higgins and a method of elementary reaction coordinates of Haas et al. The latter approach helps to elucidate the differences between the geometries at conical intersections as predicted by the multireference wave function ab initio methods and by the density functional methods. Overall, the BH&HLYP density functional yields the best results for the conical intersection geometries and energetics.
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