Add support for the new "g-xTB" method (working title: GP3-xTB) and minor bug fixes #49
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Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Mueller <marcel.mueller@thch.uni-bonn.de>
Signed-off-by: Marcel Müller <marcel.mueller@thch.uni-bonn.de>
jonathan-schoeps
approved these changes
Sep 27, 2024
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QMMethodclassGP3postprocess_molwhich led to an unassigned return variable in the single-point caseCallables