def test_multistate(self):
# See issue #1081
mol = gto.M(atom='''
O 0.0000000000 0.0000000000 -0.1302052882
H 1.4891244004 0.0000000000 1.0332262019
H -1.4891244004 0.0000000000 1.0332262019
''',
basis = '631g',
symmetry = False)
mf = scf.RHF(mol).run()
mc = mcscf.CASSCF(mf, 6, [4,4])
mc.fcisolver=fci.solver(mol,singlet=True)
mc.fcisolver.nroots=2
mc = mcscf.state_average_(mc, [0.5,0.5])
mc.kernel()
orbital = mc.mo_coeff.copy()
mc = mcscf.CASCI(mf, 6, 8)
mc.fcisolver=fci.solver(mol,singlet=True)
mc.fcisolver.nroots=2
mc.kernel(orbital)
# Ground State
mp0 = nevpt2.NEVPT(mc, root=0)
mp0.kernel()
e0 = mc.e_tot[0] + mp0.e_corr
self.assertAlmostEqual(e0, -75.867171, 4) # From ORCA (4.2.1)
# First Excited State
mp1 = nevpt2.NEVPT(mc, root=1)
mp1.kernel()
e1 = mc.e_tot[1] + mp1.e_corr
self.assertAlmostEqual(e1, -75.828469, 4) # From ORCA (4.2.1)
def test_for_occ2(self):
mol = gto.Mole(verbose=0,
atom='''
O -3.3006173 2.2577663 0.0000000
H -4.0301066 2.8983985 0.0000000
H -2.5046061 2.8136052 0.0000000
''')
mf = mol.UHF().run()
mc = mcscf.CASSCF(mf, 3, 6)
caslist = [4, 5, 3]
mc.kernel(mc.sort_mo(caslist))
e = nevpt2.NEVPT(mc).kernel()
self.assertAlmostEqual(e, -0.031179434919517, 6)
mc = mcscf.CASSCF(mf, 3, 6)
caslist = [4, 5, 1]
mc.kernel(mc.sort_mo(caslist))
e = nevpt2.NEVPT(mc).kernel()
self.assertAlmostEqual(e, -0.031179434919517, 6)
def test_energy1(self):
o2 = gto.M(verbose=0,
atom='''
O 0 0 0
O 0 0 1.207''',
basis='6-31g',
spin=2)
mf_o2 = scf.RHF(o2).run()
mc = mcscf.CASCI(mf_o2, 6, 8)
mc.fcisolver.conv_tol = 1e-16
mc.kernel()
e = nevpt2.NEVPT(mc).kernel()
self.assertAlmostEqual(e, -0.16978532268234559, 6)
def test_energy(self):
e = nevpt2.NEVPT(mc).kernel()
self.assertAlmostEqual(e, -0.10315217594326213, 7)
def test_reset(self):
mol1 = gto.M(atom='C')
pt = nevpt2.NEVPT(mc)
pt.reset(mol1)
self.assertTrue(pt.mol is mol1)
self.assertTrue(pt._mc.mol is mol1)
def test_energy(self):
e = nevpt2.NEVPT(mc).kernel()
self.assertAlmostEqual(e, -0.1031529251, delta=1.0e-6)