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Output of the gradients during CI optimization

Julia Endicott
julia.endicott@mail.utoronto.ca


I have two questions related to conical intersection (CI) optimizations.

1) I assume that firefly needs the gradients of the states involved in the CI search in order to build the penalty function gradient. Is there any possibility to output these gradients?

2) My CI optimization is converging to a minimum in the intersection space but the degeneracy is not as small as I would like. Is there any possibility to run an optimization of the energy difference only?

Thank you in advance,

Julia


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