Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules
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چکیده
منابع مشابه
Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules
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 rear...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2013
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct400598b