def test_mul1_energy():
pk = Psikit()
pk.read_from_smiles("CO")
energy = pk.energy(multiplicity=1)
assert pytest.approx(-115.0421871159, 0.000000005) == energy
def test_energy_sto3g():
pk = Psikit()
pk.read_from_smiles("C")
energy = pk.energy(basis_sets="scf/sto-3g")
assert pytest.approx(-39.724747932, 0.000000005) == energy
def test_mul3_energy():
pk = Psikit()
pk.read_from_smiles("CO")
energy = pk.energy(multiplicity=4)
assert pytest.approx(-40.19996313, 0.000000005) == energy
def test_energy():
pk = Psikit()
pk.read_from_smiles("C")
energy = pk.energy()
assert pytest.approx(-40.19996313, 0.000000005) == energy