Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method
作者： Ganglong Cui , Weitao Yang
DOI: 10.1063/1.3593390
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摘要: The significance of conical intersections in photophysics, photochemistry, and photodissociation polyatomic molecules gas phase has been demonstrated by numerous experimental theoretical studies. Optimization small- medium-size currently become a routine optimization process, as it implemented many electronic structure packages. However, solution or macromolecules remains inefficient, even poorly defined, due to large number degrees freedom costly evaluations gradient difference nonadiabatic coupling vectors. In this work, based on the sequential quantum mechanics molecular (QM/MM) QM/MM-minimum free energy path methods, we have designed two intersection methods for macromolecules. first one is QM an...
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