Exemplo n.º 1
0
 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)
Exemplo n.º 2
0
 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)
Exemplo n.º 3
0
 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)
Exemplo n.º 4
0
 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)
Exemplo n.º 5
0
#!/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()