On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method.
作者： Kenichiro Saita , Dmitrii V. Shalashilin
DOI: 10.1063/1.4734313
关键词: Ab initio multiple spawning 、 Molecular physics 、 On the fly 、 Ab initio quantum chemistry methods 、 Ab initio 、 Potential energy 、 Ab initio molecular dynamics 、 Electronic structure 、 Excited state 、 Chemistry
摘要: In this article we report the formalism and first implementation of ab initio multiconfigurational Ehrenfest (AI-MCE) method for simulation ultrafast nonadiabatic dynamics, which uses MOLPRO electronic structure program to calculate potential energy surfaces on fly. The approach is tested benchmark excited ππ* state dynamics ethylene producing agree with previous simulations by multiple spawning technique. AI-MCE seems be robust, stable efficient.
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