def test_total_rhf_energy_of_ethene_for_the_3_21_g_basis_set(self):
total_energy = start('C2H4.mol', '3-21G.gbs', 'RHF', 4)
testing.assert_approx_equal(total_energy, -77.600460844, 6)
def test_total_dft_s_energy_of_h2_for_the_sto_3g_basis_set(self):
total_energy = start('H2.mol', 'STO-3G.gbs', ('DFT', 'S', ''), 4)
testing.assert_approx_equal(total_energy, -1.023435817, 6)
def test_total_dft_svwn3_energy_of_h2_for_the_sto_3g_basis_set(self):
total_energy = start('H2.mol', 'STO-3G.gbs', ('DFT', 'S', 'VWN3'), 4)
testing.assert_approx_equal(total_energy, -1.155821075, 3)
def test_total_dft_s_energy_of_he_for_the_sto_3g_basis_set(self):
total_energy = start('He.mol', 'STO-3G.gbs', ('DFT', 'S', ''), 4)
testing.assert_approx_equal(total_energy, -2.657311972, 6)
def test_total_mp2_energy_of_carbon_monoxide_for_the_sto_3g_basis_set(self):
total_energy = start('CO.mol', 'STO-3G.gbs', 'MP2', 4)
testing.assert_approx_equal(total_energy, -111.354512528, 6)
def test_total_guhf_energy_of_oxygen_for_the_sto_3g_basis_set_with_symmetry(self):
total_energy = start('O2.mol', 'STO-3G.gbs', 'GUHF', 4, True)
testing.assert_approx_equal(total_energy, -147.634028141, 6)
def test_total_rhf_energy_of_heh_cation_for_the_sto_3g_basis_set(self):
total_energy = start('HeH+.mol', 'STO-3G.gbs', 'RHF', 4)
testing.assert_approx_equal(total_energy, -2.84183608212, 6)
def test_total_rhf_energy_of_heh_cation_for_the_6_311_plus_g_star_star_basis_set(self):
total_energy = start('HeH+.mol', '6-311+GPP.gbs', 'RHF', 4)
testing.assert_approx_equal(total_energy, -2.92922773384, 6)
