def test_nr_giao_cpscf(self):
m = nmr.RHF(nrhf)
m.cphf = True
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1358.9826064972372, 5)
def test_nr_common_gauge_cpscf(self):
m = nmr.RHF(nrhf)
m.cphf = True
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1562.3859473764551, 5)
def test_nr_giao_ucpscf(self):
m = nmr.RHF(nrhf)
m.cphf = False
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1488.0948832784416, 5)
def test_nr_common_gauge_ucpscf(self):
m = nmr.RHF(nrhf)
m.cphf = False
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1636.7413165636394, 5)