tblite
Light-weight tight-binding framework
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Provides the parametrization for the GFN1-xTB Hamiltonian. More...
Data Types | |
type | tblite_xtb_gfn1::gfn1_h0spec |
Specification of the GFN1-xTB effective Hamiltonian. More... | |
Modules | |
module | tblite_xtb_gfn1 |
Implementation of the GFN1-xTB Hamiltonian to parametrize an xTB calculator. | |
Functions/Subroutines | |
subroutine, public | tblite_xtb_gfn1::new_gfn1_calculator (calc, mol, error) |
subroutine, public | tblite_xtb_gfn1::export_gfn1_param (param) |
Provides the parametrization for the GFN1-xTB Hamiltonian.