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Re: Dynamic Reaction Coordinate

Alex Granovsky
gran@classic.chem.msu.su


Dear Alexandra,

As to excited states, you can perform DRC runs with MCSCF, GUGA CI
and CIS/TDHF/TDDFT using analytical gradients, and for XMCQDPT2
using numerical gradients (may be very expensive). Do you have any
problems with these? If you do, please send us your input file for
examination.

As to non-adiabatic MD, indeed this is not presently supported by
Firefly. Perhaps, this will be supported in the future.

As to EFP, it is very restricted model that works well only for water.
As to EFP + excited states, you can presently use EFP with MCSCF.

Kind regards,
Alex Granovsky


On Thu Jun 25 '15 2:20am, alexandra wrote
-----------------------------------------
>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


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