TURBOMOLE Users Forum
TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: dw1032 on August 31, 2020, 10:49:11 AM
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Hello,
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