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Dynamic Reaction Coordinate

alexandra
kaleidosckop@gmail.com


Hello, Dr.Granovsky!

As far as I understand the latest manual, there is no way of computing molecular dynamics of excited states in FireFly8.1.0.

Are you planning to implement it in next versions? Namely, I am greatly interested in semiclassical molecular dynamics that will use Tully-like-algorithm for taking into the account surface hopping probabilities (including hopping between states of equal multiplicity like S1-S0 and different multiplicities like T1-S0)?

Are you planning to develop EFP method to enable one to calculate solvent cages for excited states (not only for water)?

With great thanks for FF-programme,
Alexandra

[ This message was edited on Thu Jun 25 '15 at 2:20am by the author ]


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