Calculation of smooth potential energy surfaces using local electron correlation methods
14th Nov 2006, 01:25 GMT
Ricardo A. Mata and Hans-Joachim Werner The geometry dependence of excitation domains in local correlation methods can lead to noncontinuous potential energy surfaces. We propose a simple domain merging procedure which eliminates this problem in many situations. The method is applied to heterolytic bond dissociations of ketene and propadi ... [J. Chem. Phys. 125, 184110 (2006)] published Mon Nov 13, 2006.
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