pyscfad.xtb.xtb.XTB#

class pyscfad.xtb.xtb.XTB(mol, param=None, **kwargs)[source]#

Base class for XTB methods.

Methods

`build`([mol])
`dip_moment`([mol, dm, unit, origin, verbose, ...])	Molecular dipole moment.
`energy_nuc`([mol])
`get_hcore`([mol, s1e])
`get_init_guess`([mol, key])
`get_q`([mol, dm, s1e, method])
`get_veff`([mol, dm, dm_last, vhf_last, ...])	Hartree-Fock potential matrix for the given density matrix
`scf`([dm0, q0])	SCF main driver
`shell_charges`([mol, dm, s1e, method])

Parameters: