pyscfad.mp.ump2.UMP2

class pyscfad.mp.ump2.UMP2(mf, frozen=None, mo_coeff=None, mo_occ=None)

Bases: PytreeNode, UMP2

Methods

ao2mo([mo_coeff])
density_fit([auxbasis, with_df])
energy(t2, eris)	MP2 energy
init_amps([mo_energy, mo_coeff, eris, with_t2])
kernel([mo_energy, mo_coeff, eris, with_t2])
nuc_grad_method()
update_amps(t2, eris)	Update non-canonical MP2 amplitudes