pyscfad.xtb.xtb.GFN1XTB

class pyscfad.xtb.xtb.GFN1XTB(mol, param=None, **kwargs)

Bases: XTB

GFN1-XTB

Methods

get_hcore([mol, s1e])
get_init_guess([mol, key])
get_veff([mol, dm, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix

Parameters:

• mol (MoleLite)

• param (Any | None)