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#1 2021-05-01 15:08:59
- dkaliakin
- Member
- From: Northeastern University Boston
- Registered: 2020-09-03
- Posts: 7
MD simulation with a trajectory surface hopping and PCM
Dear all,
In my understanding the PCM calculations require RFRoot that define particular root in a state-average calculation for which the reaction-field is generated.
My goal is to perform MD simulation with PCM in which my system starts on S1 excited state and eventually hops to S0.
However, I am not sure how do I deal with RFRoot for this particular problem. In my mind RFRoot has to be equal to 2 in the beginning of trajectory, but upon surface hopping it has to change to RFRoot=1.
Thus, my question is how to address this problem?
Thank you very much for your help in advance.
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#2 2021-05-03 09:30:18
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,203
Re: MD simulation with a trajectory surface hopping and PCM
I don't think there's a way to dynamically change the RFRoot. You'd have to stop when there is a hop, change RFRoot in the input and resume the simulation.
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#3 2021-05-04 18:24:30
- dkaliakin
- Member
- From: Northeastern University Boston
- Registered: 2020-09-03
- Posts: 7
Re: MD simulation with a trajectory surface hopping and PCM
Sounds good. Thank you very much Ignacio.
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