verbose = 4, basis = 'ccpvdz', symmetry = True, ) mf = scf.RHF(mol) mf.kernel() #mf.analyze() # # 1. State-average CASSCF to get optimal orbitals # mc = mcscf.CASSCF(mf, 6, 6) solver_ag = fci.direct_spin0_symm.FCI(mol) solver_b2u = fci.direct_spin0_symm.FCI(mol) solver_b2u.wfnsym = 'B2u' mc.fcisolver = mcscf.state_average_mix(mc, [solver_ag,solver_b2u], [.5,.5]) cas_list = [17,20,21,22,23,30] # 2pz orbitals mo = mcscf.sort_mo(mc, mf.mo_coeff, cas_list) mc.kernel(mo) #mc.analyze() mc_mo = mc.mo_coeff # # 2. Ground state wavefunction. This step can be passed you approximate it # with the state-averaged CASSCF wavefunction # mc = mcscf.CASCI(mf, 6, 6) mc.fcisolver.wfnsym = 'Ag' mc.kernel(mc_mo) ground_state = mc.ci
verbose = 4, basis = 'ccpvdz', symmetry = True, ) mf = scf.RHF(mol) mf.kernel() #mf.analyze() # # 1. State-average CASSCF to get optimal orbitals # mc = mcscf.CASSCF(mf, 6, 6) solver_ag = fci.direct_spin0_symm.FCI(mol) solver_b2u = fci.direct_spin0_symm.FCI(mol) solver_b2u.wfnsym = 'B2u' mc.fcisolver = mcscf.state_average_mix(mc, [solver_ag,solver_b2u], [.5,.5]) cas_list = [17,20,21,22,23,30] # 2pz orbitals mo = mcscf.sort_mo(mc, mf.mo_coeff, cas_list) mc.kernel(mo) #mc.analyze() mc_mo = mc.mo_coeff # # 2. Ground state wavefunction. This step can be passed you approximate it # with the state-averaged CASSCF wavefunction # mc = mcscf.CASCI(mf, 6, 6) mc.fcisolver.wfnsym = 'Ag' mc.kernel(mc_mo) ground_state = mc.ci
mol.basis = 'cc-pvdz'
mol.unit = 'B'
mol.symmetry = True
mol.build()
mf = scf.RHF(mol)
mf.irrep_nelec = {'A1g': 4, 'E1gx': 0, 'E1gy': 0, 'A1u': 4,
'E1uy': 2, 'E1ux': 2, 'E2gx': 0, 'E2gy': 0, 'E2uy': 0, 'E2ux': 0}
ehf = mf.kernel()
#mf.analyze()
#
# state-average over 1 triplet + 2 singlets
# Note direct_spin1 solver is called here because the CI solver will take
# spin-mix solution as initial guess which may break the spin symmetry
# required by direct_spin0 solver
#
weights = np.ones(3)/3
solver1 = fci.addons.fix_spin(fci.direct_spin1_symm.FCISolver(mol), shift=.2, ss_value=2)
solver1.nroots = 1
solver2 = fci.addons.fix_spin(fci.direct_spin1_symm.FCISolver(mol), ss_value=0)
solver2.nroots = 2
mc = mcscf.CASSCF(mf, 8, 8)
mc.fcisolver = mcscf.state_average_mix(mc, [solver1, solver2], weights)
# Mute warning msgs
mc.check_sanity = lambda *args: None
mc.verbose = 4
mc.kernel()