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Rotation procedure in intrinsic reaction coordinate calculations

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Abstract

A procedure for calculating the distance between two points on an intrinsic reaction coordinate (IRC) obtained from two separate runs is proposed. The procedure mainly involves the rotation of the geometrical configuration of one point in order to obtain a configuration not rotated relative to the other point.

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Authors and Affiliations

  1. Chemistry Department, Zhongshan University, Guangzhou, People's Republic of China

    Chen Zhixing

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  1. Chen Zhixing
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Zhixing, C. Rotation procedure in intrinsic reaction coordinate calculations. Theoret. Chim. Acta 75, 481–484 (1989). https://doi.org/10.1007/BF00527679

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  • DOI: https://doi.org/10.1007/BF00527679

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