['H' , (-1.3558 , -5.0416 , 0.0000)],
['H' , (1.3558 , -5.0416 , 0.0000)],
['C' , (2.4150 , 2.4083 , 0.0000)],
['C' , (-2.4150 , 2.4083 , 0.0000)],
['C' , (-2.4150 , -2.4083 , 0.0000)],
['C' , (2.4150 , -2.4083 , 0.0000)],
['H' , (3.1855 , 3.1752 , 0.0000)],
['H' , (-3.1855 , 3.1752 , 0.0000)],
['H' , (-3.1855 , -3.1752 , 0.0000)],
['H' , (3.1855 , -3.1752 , 0.0000)],
]
mol.basis = 'ccpvdz'
mol.verbose = 5
mol.output = 'fepor3.out'
mol.spin = 2
mol.symmetry = True
mol.build()
m = scf.ROHF(mol)
m.level_shift_factor = 1.5
scf.fast_newton(m)
mc = mcscf.CASSCF(m, 10, 10)
idx3d = [i for i,s in enumerate(mol.spheric_labels(1)) if 'Fe 3d' in s]
mo = dmet_cas.dmet_cas(mc, m.make_rdm1(), idx3d, base=0)
fci.addons.fix_spin_(mc.fcisolver, ss_value=2) # Triplet, ss_value = S*(S+1)
mc.fcisolver.wfnsym = 'B1g'
mc.kernel(mo)
mf.level_shift = 0.5 mf.conv_tol = 1e-8 mf = scf.newton(mf) mf = scf.addons.remove_linear_dep_(mf) mf.kernel() dm = mf.make_rdm1() mf.level_shift = 0.0 ehf = mf.kernel(dm) aolst1 = ['N 2s'] aolst2 = ['N 2p'] aolst3 = ['N 3s'] aolst4 = ['N 3p'] aolst = aolst1 + aolst2 dm = mf.make_rdm1() ncas, nelecas, mo = dmet_cas.dmet_cas(mf, dm, aolst, threshold=0.1) mc = mcscf.CASSCF(mf, ncas, nelecas) mc.max_cycle_macro = 250 mc.max_cycle_micro = 7 mc.chkfile = name + '.chk' mc.fcisolver = fci.direct_spin0_symm.FCI() mc.fix_spin_(shift=.5, ss=0) #mc.__dict__.update(scf.chkfile.load(name+'.chk', 'mcscf')) #mo = lib.chkfile.load(name+'.chk', 'mcscf/mo_coeff') mc.kernel(mo) nmo = mc.ncore + mc.ncas rdm1, rdm2 = mc.fcisolver.make_rdm12(mc.ci, mc.ncas, mc.nelecas) rdm1, rdm2 = mcscf.addons._make_rdm12_on_mo(rdm1, rdm2, mc.ncore, mc.ncas, nmo)
H 1.43795729 -5.04060815 0.04985411 H -1.27684987 -5.06877289 -0.12824309 H -5.00855059 -1.41765215 -0.01035659 H -5.04737524 1.29653551 0.17667822 H -1.40616152 5.05922415 0.08331755 H 1.31031821 5.09342413 -0.07916045 H 5.04427471 1.43839473 0.01993186 H 5.08063140 -1.27727697 0.17277168 O 0.09029280 0.03455842 -2.06604676 H 0.10929032 -0.90694603 -2.34586589 H -0.74736518 0.39995573 -2.42321963 O -0.05312529 -0.01378499 1.85709184 H 0.85240106 0.06013925 2.23423092 """ mol.basis = "cc-pvdz" mol.output = "fepor5.out" mol.charge = 1 mol.spin = 4 mol.build() mf = scf.RHF(mol) mf.level_shift_factor = 1.5 # mf.chkfile = 'fepor5.chk' mf = scf.fast_scf(mf) mc = mcscf.density_fit(mcscf.CASSCF(mf, 10, 10)) # search Fe 3d orbitals for DMET impurity idx = [i for i, s in enumerate(mol.spheric_labels(1)) if "Fe 3d" in s] mo = dmet_cas.dmet_cas(mc, mf.make_rdm1(), idx) mc.kernel(mo)
