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License: MIT License
Python implementation of Tully's Fewest Switches Surface Hopping
License: MIT License
Error code no module named 'mudslide.util' that stops the download of mudslide.
Get mudslide ready for excited-state QM/MM simulations.
One of the challenges is that Turbomole currently only computes point charge forces from a single electronic density. That means QM/MM can only run in a mode where only one excited-state force is computed at a time. Thus, mudslide needs to be extended to pass the active state to the model.
model.compute()
function through one of the keyword arguments$exopt
datagroup to compute the correct statemodel._force
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