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À propos de : Energies and Derivative Couplings in the Vicinity of a Conical Intersection UsingDegenerate Perturbation Theory and Analytic Gradient Techniques. 1        

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  • Energies and Derivative Couplings in the Vicinity of a Conical Intersection UsingDegenerate Perturbation Theory and Analytic Gradient Techniques. 1
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  • Analytic gradient techniques in conjunction withdegenerate perturbation theory are used to analyze theenergetics and the derivative couplings in the vicinity of a conicalintersection. The precision of the analyticgradient based evaluation of the derivative couplings in the vicinityof a conical intersection is established.An approach for the rigorous treatment of two-dimensionalJahn-Teller problems in the absence ofC3v symmetryis suggested.
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