tblite_xtb Module Reference

This module contains reexports for the tblite_xtb_calculator::xtb_calculator class and the possible parametrizations via tblite_xtb_gfn1, tblite_xtb_gfn2, and tblite_xtb_ipea1. The main entry point for performing calculations is provided with tblite_xtb_singlepoint::xtb_singlepoint. More...

Detailed Description

This module contains reexports for the tblite_xtb_calculator::xtb_calculator class and the possible parametrizations via tblite_xtb_gfn1, tblite_xtb_gfn2, and tblite_xtb_ipea1. The main entry point for performing calculations is provided with tblite_xtb_singlepoint::xtb_singlepoint.