XTB

XTB is written by Professor Stefan Grimme at the Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn.

You will need register your use of the software by sending an email to xtb@thch.uni-bonn.de

Versions

The current versions installed are:

6.1.4 (default)

Loading the module

To load the module:

module load apps/xtb/6.1.4