def test_nr_b3lyp_giao(self):
mf = dft.RKS(mol)
mf.conv_tol_grad = 1e-6
mf.grids.prune = False
mf.xc = 'b3lypg'
mf.scf()
m = nmr.RKS(mf)
msc = m.kernel()
self.assertAlmostEqual(finger(msc), 55.069383506691494, 5)
def test_nr_lda_giao(self):
mf = dft.RKS(mol)
mf.conv_tol_grad = 1e-6
mf.grids.prune = False
mf.xc = 'lda,vwn'
mf.scf()
m = nmr.RKS(mf)
msc = m.kernel()
self.assertAlmostEqual(finger(msc), 58.642932758748856, 5)
def test_nr_lda_common_gauge(self):
mf = dft.RKS(mol)
mf.conv_tol_grad = 1e-6
mf.grids.prune = False
mf.xc = 'lda,vwn'
mf.scf()
m = nmr.RKS(mf)
m.gauge_orig = (1, 1, 1)
msc = m.kernel()
self.assertAlmostEqual(finger(msc), 13.743109885011432, 5)
def test_nr_b3lyp_common_gauge(self):
mf = dft.RKS(mol)
mf.conv_tol_grad = 1e-6
mf.grids.prune = False
mf.xc = 'b3lypg'
mf.scf()
m = nmr.RKS(mf)
m.gauge_orig = (1, 1, 1)
msc = m.kernel()
self.assertAlmostEqual(finger(msc), 15.205571299799631, 5)
#!/usr/bin/env python
'''
Computing NMR shielding constants
'''
from pyscf import gto, dft
from pyscf.prop import nmr
mol = gto.M(atom='''
C 0 0 0
O 0 0 1.1747
''',
basis='ccpvdz',
verbose=3)
mf = dft.RKS(mol)
mf.xc = 'b3lyp'
mf.run()
nmr.RKS(mf).kernel()