def test_rkb_giao_cpscf(self):
m = nmr.DHF(rhf)
m.mb = 'RKB'
m.cphf = True
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1923.9127246223129, 5)
def test_rkb_common_gauge_cpscf(self):
m = nmr.DHF(rhf)
m.mb = 'RKB'
m.cphf = True
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1980.1211286797848, 5)
def test_rmb_giao_cpscf(self):
m = nmr.DHF(rhf)
m.cphf = True
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1365.4713349881783, 5)
def test_rmb_giao_ucpscf(self):
m = nmr.DHF(rhf)
m.cphf = False
m.gauge_orig = None
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1493.7243596881835, 5)
def test_rmb_common_gauge_cpscf(self):
m = nmr.DHF(rhf)
m.cphf = True
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1569.0431469270311, 5)
def test_rmb_common_gauge_ucpscf(self):
m = nmr.DHF(rhf)
m.cphf = False
m.gauge_orig = (1, 1, 1)
msc = m.shielding()
self.assertAlmostEqual(finger(msc), 1642.1878944169432, 5)
