gfn2.f90 File Reference

Provides the parametrization for the GFN2-xTB Hamiltonian. More...

Data Types
type	tblite_xtb_gfn2::gfn2_h0spec
	Specification of the. More...

Modules
module	tblite_xtb_gfn2
	Implementation of the GFN2-xTB Hamiltonian to parametrize an xTB calculator.

Functions/Subroutines
subroutine, public	tblite_xtb_gfn2::new_gfn2_calculator (calc, mol, error)
subroutine, public	tblite_xtb_gfn2::export_gfn2_param (param)

Detailed Description

Provides the parametrization for the GFN2-xTB Hamiltonian.