The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations

An algorithm is described for quantum dynamics where an Ehrenfest potential is combined with fully quantum nuclear motion (Quantum-Ehrenfest, Qu-Eh). The method is related to the single-set variational multi-configuration Gaussian approach (vMCG) but has the advantage that only a single quantum chem...

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Bibliographic Details
Published in:The Journal of chemical physics 2018-09, Vol.149 (9), p.094108
Main Authors: Jenkins, Andrew J., Spinlove, K. Eryn, Vacher, Morgane, Worth, Graham A., Robb, Michael A.
Format: Article
Language:English
Subjects:
Allene
Cations
Chemical Sciences
Organic chemistry
Physics
Quantum chemistry
Time dependence
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