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)
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)
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)
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)