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Robert J. Buenker, Heinz-Peter Liebermann, Yu Zhang, Yong Wu, Lingling Yan, Chunhua Liu, Yizhi Qu and Jianguo Wang Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations Journal of Computational Chemistry 34

Version of Record online: 23 JAN 2013 | DOI: 10.1002/jcc.23215

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The Born-Oppenheimer clamped nuclei approximation generates electronic wave functions at each internuclear geometry, regard less of results obtained at neighboring points (single-point method). This procedure generally leads to discontinuous behavior of both the wave functions and associated properties such as off-diagonal nonadiabatic couplings and transition moments. For the first time an algorithm is presented for guaranteeing continuity of all these quantities over the entire range of nuclear geometries considered.

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