New Algorithms for Optimizing and Linking Conical Intersection Points
نویسندگان
چکیده
منابع مشابه
New Algorithms for Optimizing and Linking Conical Intersection Points.
In this paper we present two new algorithms to study the extended nature of the crossing seam between electronic potential energy surfaces. The first algorithm is designed to optimize conical intersection geometries: both minima and saddle points. In addition, this method will optimize conical intersection geometries using arbitrary geometrical constraints. We demonstrate its potential on diff...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2008
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct7002435