Author Topic: Implicit solvation in GFN2-xTB  (Read 685 times)


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Implicit solvation in GFN2-xTB
« on: August 31, 2020, 10:49:11 AM »
in the standalone xTB package implicit solvation is allready included via GBSA solvation model. But I did not see any comments on that topic in the manual or tutorial pdf from TM.
Is it allready possible to include solvation effects in structure optimizations with the GFN2-xTB level of theory in TM?
Best, Daniel