pyscfad.mp.mp2.MP2

class pyscfad.mp.mp2.MP2(mf, frozen=None, mo_coeff=None, mo_occ=None)

Bases: PytreeNode, MP2

Methods

ao2mo([mo_coeff])
energy(t2, eris)	MP2 energy
init_amps([mo_energy, mo_coeff, eris, with_t2])
kernel([mo_energy, mo_coeff, eris, with_t2])	Args:
make_rdm1([t2, eris, ao_repr])	Spin-traced one-particle density matrix.
update_amps(t2, eris)	Update non-canonical MP2 amplitudes