  from pyscf import gto, scf, agf2

# Define the molecule
mol = gto.M(
    atom='H 0.75 0.5 0.25; H 0.75 0.5 -0.25; H -0.75 0.5 0.25; H -0.75 0.5 -0.25',
    basis='6-31g'
)

# Run a RHF calculation with a specified convergence tolerance and auxiliary basis
rhf = scf.RHF(mol)
rhf.conv_tol = 1e-6
rhf.auxbasis = 'weigend'
rhf.kernel()

# Run an AGF2 calculation with a specified convergence tolerance
agf2 = scf.AGF2(mol)
agf2.conv_tol = 1e-6
agf2.kernel()

# Print the first three ionization potentials and electron affinities
print(agf2.mo_ion_potential())
print(agf2.mo_electron_affinity())

# Calculate the MO-basis density matrix and dipole moments
dm = agf2.make_rdm1()
dipole = agf2.get_dipole_moment(dm)

# Transform dipole moment integrals into MO basis and add the nuclear component
dipole_mo = agf2.transform_dipole_integrals(dipole)
dipole_mo += agf2.get_nuclear_component(dm)

# Print the calculated dipole moment
print(dipole_mo)