This paper presents a general method for reaction-path calculations with redundant curvilinear internal coordinates. Following Pulay and Fogarasi, the generalized inverse of the Wilson 𝒢 matrix is used to remove the redundancy of the curvilinear internal coordinates. An illustrative application to HBr + HCCH → H 2 CCHBr is presented, and the results with the new algorithm are compared to calculations with rectilinear coordinates.
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Chuang et al. (1998) studied this question.
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