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Ab Initio Molecular Dynamics by Jürg Hutter, Dominik Marx

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The chief advantage of the normal mode representation Eq. (5.217) for the present purpose is that the lowest-order normal mode

image

(5.220)

turns out to be identical to the centroid of the path that represents the Ith nucleus. The centroid force can also be obtained from the matrix U according to [1507]

image

(5.221)

since and the remaining ...

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