【摘 要】
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Many excited-state processes,such as electron transfers,energy transfers,internal conversions,intersystem crossings,et.al.,involve electronic transitions be
【机 构】
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Qingdao Institute of Bioenergy and Bioprocess Technology Chinese Academy of Sciences,Qingdao 266101
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Many excited-state processes,such as electron transfers,energy transfers,internal conversions,intersystem crossings,et.al.,involve electronic transitions between different electronic states.In order to understand various aspects of excited-state phenomena,we have developed our in-house on-the-fly trajectory surface-hopping code to simulate excited-state dynamics of polyatomic systems at all-atom level with full dimensionality[1,2].We have implemented the interface with a few quantum chemistry packages,such as Turbomole,Gaussian and GAMESS codes.Further work is going on to combine with the hybrid QM/MM methods,which allows us to investigate photoinduced reactions in complex systems.The calculations can be performed at ADC(2),TDDFT and CASSCF level.
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