Пример #1
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 def test_oh(self):
     bfs = basisset(oh,'sto-3g')
     hamiltonian = rohf(bfs)
     iterator = ROSCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     self.assertAlmostEqual(iterator.energy, -74.359151530162, 5)
Пример #2
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 def test_N8(self):
     """N8"""
     N8 = read_xyz('./molfiles/N8.xyz')
     bfs = basisset(N8,'cc-pvdz')
     hamiltonian = rohf(bfs, twoe_factory=libint_twoe_integrals)
     iterator = ROSCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     self.assertAlmostEqual(iterator.energy, -434.992755329296, 5)
Пример #3
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 def test_CF3(self):
     """CF3 radical"""
     CF3 = read_xyz('./molfiles/CF3.xyz')
     bfs = basisset(CF3,'sto-3g')
     hamiltonian = rohf(bfs, twoe_factory=libint_twoe_integrals)
     iterator = ROSCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     self.assertAlmostEqual(iterator.energy, -331.479340943449, 5)
Пример #4
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 def test_CrCO6(self):
     # FAIL
     """Cr(CO)6 symmetry Oh
     Reference: Whitaker, A.; Jeffery, J. W. Acta Cryst. 1967, 23, 977. DOI: 10.1107/S0365110X67004153
     """
     CrCO6 = read_xyz('./molfiles/CrCO6.xyz')
     bfs = basisset(CrCO6,'sto-3g')
     hamiltonian = rohf(bfs, twoe_factory=libint_twoe_integrals)
     iterator = ROSCFIterator(hamiltonian)
     iterator.converge()
     self.assertTrue(iterator.converged)
     self.assertAlmostEqual(iterator.energy, -1699.539642257497, 0)