DMRG with Spin-Orbit-Coupling
[1]:
!pip install block2==0.5.3rc5 -qq --progress-bar off --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/
!pip install pyscf==2.3.0 -qq --progress-bar off
!pip install git+https://github.com/pyscf/dmrgscf -qq --progress-bar off
!wget -q https://raw.githubusercontent.com/pyscf/dmrgscf/master/pyscf/dmrgscf/settings.py.example
!mv settings.py.example $(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1)/pyscf/dmrgscf/settings.py
Preparing metadata (setup.py) ... done
Building wheel for pyscf-dmrgscf (setup.py) ... done
Introduction
In this tutorial we explain how to perform quantum chemistry DMRG calculation with the spin-orbit-coupling (SOC) term in the Hamiltonian. As a testing system, we consider the low energy spectrum of \(\mathrm{[DyCl_6]^{3-}}\), which has been studied in
Zhai, and G. K.-L. Chan. A comparison between the one- and two-step spin-orbit coupling approaches based on the ab initio Density Matrix Renormalization Group. J. Chem. Phys. 157, 164108 (2022). doi: 10.1063/5.0107805
The experimental data can be found in the supporting information Table S10 of:
Aravena, M. Atanasov, and F. Neese. Periodic trends in lanthanide compounds through the eyes of multireference ab initio theory. Inorg. Chem. 55, 4457-4469 (2016). doi: 10.1021/acs.inorgchem.6b00244
[2]:
from pyscf import scf, mcscf, gto, dmrgscf, lib
from pyblock2._pyscf import scf as b2scf
from pyblock2._pyscf import mcscf as b2mcscf
from pyblock2.driver.core import DMRGDriver, SymmetryTypes
from pyblock2._pyscf.ao2mo import soc_integrals as itgsoc
import numpy as np
import os
dmrgscf.settings.BLOCKEXE = os.popen("which block2main").read().strip()
dmrgscf.settings.MPIPREFIX = ''
/usr/local/lib/python3.10/dist-packages/pyscf/dft/libxc.py:772: UserWarning: Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, the same to the B3LYP functional in Gaussian and ORCA (issue 1480). To restore the VWN5 definition, you can put the setting "B3LYP_WITH_VWN5 = True" in pyscf_conf.py
warnings.warn('Since PySCF-2.3, B3LYP (and B3P86) are changed to the VWN-RPA variant, '
Mean-Field Calculations
We first do mean-field calculations without SOC to get a set of starting orbitals.
[3]:
b = 2.72
coords = [["Dy", [0, 0, 0]]] + [["Cl", [0] * p + [i] + [0] * (2 - p)] for p in [0, 1, 2] for i in [-b, b]]
mol = gto.M(atom=coords, basis={"Dy": "ano@9s8p5d4f", "Cl": "ano@4s3p"}, verbose=3, spin=5, charge=-3)
print('basis = dz nelec = %d nao = %d' % (mol.nelectron, mol.nao))
mf = scf.UKS(mol).x2c()
mf = b2scf.smearing_(mf, sigma=0.2, method="fermi", fit_spin=True)
mf.xc = "bp86"
mf.verbose = 4
dm0 = b2scf.get_metal_init_guess(mol, orb="4f", atom_idxs=[0], coupling="+", atomic_spin=5)
mf.kernel(dm0=dm0)
dmao = np.einsum('yij->ij', mf.make_rdm1(), optimize=True)
lo_coeff, lo_occ, lo_energy = b2mcscf.get_uno(mf)
selected = b2mcscf.select_active_space(mol, lo_coeff, lo_occ, ao_labels=["Dy-4f"], atom_order=[0])
lo_coeff, lo_occ, lo_energy, nactorb, nactelec = b2mcscf.sort_orbitals(mol, lo_coeff,
lo_occ, lo_energy, cas_list=selected, do_loc=True, split_low=0.1, split_high=1.9)
b2scf.mulliken_pop_dmao(mol, mf.make_rdm1())
mf = scf.RHF(mol).x2c()
mf.mo_coeff = lo_coeff
mf.mo_occ = np.array([int(np.round(x) + 0.1) for x in lo_occ])
assert sum(mf.mo_occ) == mol.nelectron
mf.mo_energy = lo_energy
basis = dz nelec = 171 nao = 164
******** <class 'pyscf.x2c.sfx2c1e.sfx2c1e.<locals>.SFX2C1E_SCF'> ********
method = SFX2C1E_SCF-UKS
initial guess = minao
damping factor = 0
level_shift factor = 0
DIIS = <class 'pyscf.scf.diis.CDIIS'>
diis_start_cycle = 1
diis_space = 8
SCF conv_tol = 1e-09
SCF conv_tol_grad = None
SCF max_cycles = 50
direct_scf = True
direct_scf_tol = 1e-13
chkfile to save SCF result = /content/tmpuiy5aay9
max_memory 4000 MB (current use 163 MB)
number electrons alpha = 88 beta = 83
XC library pyscf.dft.libxc version 6.1.0
S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018)
XC functionals = bp86
A. D. Becke., Phys. Rev. A 38, 3098 (1988)
J. P. Perdew., Phys. Rev. B 33, 8822 (1986)
small_rho_cutoff = 1e-07
Set gradient conv threshold to 3.16228e-05
Overwritten attributes get_grad get_occ energy_tot of <class 'pyscf.x2c.sfx2c1e.sfx2c1e.<locals>.SFX2C1E_SCF'>
init E= -14787.0872479682
WARN: alpha nocc = 88 HOMO 0.0611863318980825 >= LUMO 0.0613044136748146
WARN: beta nocc = 83 HOMO 0.0739533459338481 >= LUMO 0.0739533459486078
sigma = 0.2 Optimized mu = [-0.01549092 -0.10180943] entropy = 58.5500123445
Total E(T) = -14913.1615642987 Free energy = -14924.8715667676 E0 = -14919.0165655332
cycle= 1 E= -14913.1615642987 delta_E= -126 |g|= 12.9 |ddm|= 6.1
WARN: alpha nocc = 88 HOMO -0.121609089741254 >= LUMO -0.121609089734184
WARN: beta nocc = 83 HOMO -0.23372079326522 >= LUMO -0.233720793220507
WARN: system HOMO -0.109118498567311 >= system LUMO -0.233720793220507
sigma = 0.2 Optimized mu = [-0.21224349 -0.32945095] entropy = 47.6143433007
Total E(T) = -14720.9861471891 Free energy = -14730.5090158493 E0 = -14725.7475815192
cycle= 2 E= -14720.9861471891 delta_E= 192 |g|= 52.6 |ddm|= 7.48
WARN: alpha nocc = 88 HOMO -0.0245777519477351 >= LUMO -0.0245777519129139
WARN: beta nocc = 83 HOMO -0.0299227438160497 >= LUMO -0.0299227438085627
WARN: system HOMO -0.0143431707523865 >= system LUMO -0.0299227438085627
sigma = 0.2 Optimized mu = [-0.02278235 -0.1425376 ] entropy = 48.1342878081
Total E(T) = -14819.6546270882 Free energy = -14829.2814846498 E0 = -14824.468055869
cycle= 3 E= -14819.6546270882 delta_E= -98.7 |g|= 37.7 |ddm|= 2.5
WARN: alpha nocc = 88 HOMO -0.0232792163297702 >= LUMO -0.0232792163029307
WARN: beta nocc = 83 HOMO -0.027664984550311 >= LUMO -0.0276649844907769
WARN: system HOMO -0.0122535293260926 >= system LUMO -0.0276649844907769
sigma = 0.2 Optimized mu = [-0.02233909 -0.14063446] entropy = 48.4897684516
Total E(T) = -14826.1731924567 Free energy = -14835.871146147 E0 = -14831.0221693018
cycle= 4 E= -14826.1731924567 delta_E= -6.52 |g|= 36 |ddm|= 0.276
alpha nocc = 88 HOMO = 0.00846605306704732 LUMO = 0.0416407638907885
WARN: beta nocc = 83 HOMO 0.0131852927675519 >= LUMO 0.0131852928294732
sigma = 0.2 Optimized mu = [0.12771296 0.01817416] entropy = 50.6679557528
Total E(T) = -14878.0616222321 Free energy = -14888.1952133827 E0 = -14883.1284178074
cycle= 5 E= -14878.0616222321 delta_E= -51.9 |g|= 26 |ddm|= 2.33
alpha nocc = 88 HOMO = 0.00761147574577788 LUMO = 0.0121697431976167
WARN: beta nocc = 83 HOMO 0.0108548019978724 >= LUMO 0.0108548020335531
sigma = 0.2 Optimized mu = [0.11060168 0.00166636] entropy = 50.9645078306
Total E(T) = -14878.2337623554 Free energy = -14888.4266639215 E0 = -14883.3302131385
cycle= 6 E= -14878.2337623554 delta_E= -0.172 |g|= 25.5 |ddm|= 0.335
alpha nocc = 88 HOMO = 0.0276942235776991 LUMO = 0.298610217463403
WARN: beta nocc = 83 HOMO 0.0340199452252861 >= LUMO 0.034019945234256
sigma = 0.2 Optimized mu = [0.21728538 0.11188526] entropy = 53.9560278764
Total E(T) = -14911.2741368555 Free energy = -14922.0653424308 E0 = -14916.6697396431
cycle= 7 E= -14911.2741368555 delta_E= -33 |g|= 13.6 |ddm|= 1.98
alpha nocc = 88 HOMO = 0.13381609792731 LUMO = 0.288456084791265
WARN: beta nocc = 83 HOMO 0.16480594038153 >= LUMO 0.164805940383059
sigma = 0.2 Optimized mu = [0.25668441 0.16930681] entropy = 60.3824311798
Total E(T) = -14923.9028739442 Free energy = -14935.9793601802 E0 = -14929.9411170622
cycle= 8 E= -14923.9028739442 delta_E= -12.6 |g|= 1.39 |ddm|= 1.76
alpha nocc = 88 HOMO = 0.0921890164678569 LUMO = 0.292843791767242
WARN: beta nocc = 83 HOMO 0.121292379771426 >= LUMO 0.12129237977444
sigma = 0.2 Optimized mu = [0.26092675 0.17153212] entropy = 59.6350760692
Total E(T) = -14924.1241708051 Free energy = -14936.0511860189 E0 = -14930.087678412
cycle= 9 E= -14924.1241708051 delta_E= -0.221 |g|= 0.97 |ddm|= 0.303
alpha nocc = 88 HOMO = 0.0911511800536998 LUMO = 0.288212939422363
WARN: beta nocc = 83 HOMO 0.12085074130689 >= LUMO 0.120850741315004
sigma = 0.2 Optimized mu = [0.25274845 0.16418413] entropy = 59.9452854704
Total E(T) = -14924.0969557785 Free energy = -14936.0860128726 E0 = -14930.0914843255
cycle= 10 E= -14924.0969557785 delta_E= 0.0272 |g|= 0.542 |ddm|= 0.126
alpha nocc = 88 HOMO = 0.114234928592505 LUMO = 0.289794835426367
WARN: beta nocc = 83 HOMO 0.14423729560329 >= LUMO 0.144237295608166
sigma = 0.2 Optimized mu = [0.25964362 0.17126877] entropy = 60.0214174303
Total E(T) = -14924.1028556452 Free energy = -14936.1071391313 E0 = -14930.1049973883
cycle= 11 E= -14924.1028556452 delta_E= -0.0059 |g|= 0.239 |ddm|= 0.125
alpha nocc = 88 HOMO = 0.106063479664111 LUMO = 0.289200857284636
WARN: beta nocc = 83 HOMO 0.135947391800556 >= LUMO 0.135947391801812
sigma = 0.2 Optimized mu = [0.25685265 0.16838371] entropy = 59.9816253629
Total E(T) = -14924.115749333 Free energy = -14936.1120744055 E0 = -14930.1139118692
cycle= 12 E= -14924.115749333 delta_E= -0.0129 |g|= 0.0216 |ddm|= 0.0476
alpha nocc = 88 HOMO = 0.106903607487204 LUMO = 0.289331834697122
WARN: beta nocc = 83 HOMO 0.136788886346519 >= LUMO 0.136788886349247
sigma = 0.2 Optimized mu = [0.25729131 0.16884598] entropy = 59.991989718
Total E(T) = -14924.1137185514 Free energy = -14936.112116495 E0 = -14930.1129175232
cycle= 13 E= -14924.1137185514 delta_E= 0.00203 |g|= 0.00327 |ddm|= 0.00658
alpha nocc = 88 HOMO = 0.106970896101911 LUMO = 0.289323970464076
WARN: beta nocc = 83 HOMO 0.136853198214426 >= LUMO 0.136853198215269
sigma = 0.2 Optimized mu = [0.2572915 0.16884265] entropy = 59.9906378915
Total E(T) = -14924.1139901545 Free energy = -14936.1121177328 E0 = -14930.1130539437
cycle= 14 E= -14924.1139901545 delta_E= -0.000272 |g|= 0.000105 |ddm|= 0.000591
alpha nocc = 88 HOMO = 0.106977598962225 LUMO = 0.289328998365118
WARN: beta nocc = 83 HOMO 0.136859044165478 >= LUMO 0.136859044169837
sigma = 0.2 Optimized mu = [0.25729958 0.16885066] entropy = 59.9906457967
Total E(T) = -14924.1139885756 Free energy = -14936.1121177349 E0 = -14930.1130531553
cycle= 15 E= -14924.1139885756 delta_E= 1.58e-06 |g|= 2.08e-05 |ddm|= 8.82e-05
alpha nocc = 88 HOMO = 0.106976831045835 LUMO = 0.289328537204721
WARN: beta nocc = 83 HOMO 0.136857660075519 >= LUMO 0.136857660081439
sigma = 0.2 Optimized mu = [0.25729862 0.16884968] entropy = 59.9906548735
Total E(T) = -14924.1139867603 Free energy = -14936.112117735 E0 = -14930.1130522476
cycle= 16 E= -14924.1139867603 delta_E= 1.82e-06 |g|= 1.66e-05 |ddm|= 1.22e-05
alpha nocc = 88 HOMO = 0.106976875910355 LUMO = 0.289328533787231
WARN: beta nocc = 83 HOMO 0.136857649407593 >= LUMO 0.13685764941068
sigma = 0.2 Optimized mu = [0.25729862 0.16884967] entropy = 59.9906550584
Total E(T) = -14924.1139867234 Free energy = -14936.1121177351 E0 = -14930.1130522292
cycle= 17 E= -14924.1139867234 delta_E= 3.69e-08 |g|= 8.09e-06 |ddm|= 4.21e-06
alpha nocc = 88 HOMO = 0.106977070517948 LUMO = 0.289328536598835
WARN: beta nocc = 83 HOMO 0.136857689526215 >= LUMO 0.136857689532169
sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906555645
Total E(T) = -14924.1139866221 Free energy = -14936.112117735 E0 = -14930.1130521786
cycle= 18 E= -14924.1139866221 delta_E= 1.01e-07 |g|= 7.21e-07 |ddm|= 1.52e-06
alpha nocc = 88 HOMO = 0.106977063879805 LUMO = 0.289328536502427
WARN: beta nocc = 83 HOMO 0.136857674935149 >= LUMO 0.13685767493636
sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906555094
Total E(T) = -14924.1139866332 Free energy = -14936.112117735 E0 = -14930.1130521841
cycle= 19 E= -14924.1139866332 delta_E= -1.1e-08 |g|= 3.04e-07 |ddm|= 6.21e-08
alpha nocc = 88 HOMO = 0.106977063133108 LUMO = 0.289328536324841
WARN: beta nocc = 83 HOMO 0.136857662726047 >= LUMO 0.136857662726672
sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.990655473
Total E(T) = -14924.1139866405 Free energy = -14936.1121177351 E0 = -14930.1130521878
cycle= 20 E= -14924.1139866405 delta_E= -7.31e-09 |g|= 1.91e-08 |ddm|= 4.94e-08
alpha nocc = 88 HOMO = 0.106977055367124 LUMO = 0.289328535445213
WARN: beta nocc = 83 HOMO 0.136857660473417 >= LUMO 0.136857660475939
sigma = 0.2 Optimized mu = [0.25729866 0.16884969] entropy = 59.9906553948
Total E(T) = -14924.1139866561 Free energy = -14936.1121177351 E0 = -14930.1130521956
cycle= 21 E= -14924.1139866561 delta_E= -1.56e-08 |g|= 8.81e-08 |ddm|= 4.62e-08
alpha nocc = 88 HOMO = 0.106977057273827 LUMO = 0.289328535914515
WARN: beta nocc = 83 HOMO 0.136857661866812 >= LUMO 0.136857661869012
sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906554608
Total E(T) = -14924.1139866429 Free energy = -14936.112117735 E0 = -14930.113052189
cycle= 22 E= -14924.1139866429 delta_E= 1.32e-08 |g|= 8.46e-08 |ddm|= 2.74e-08
alpha nocc = 88 HOMO = 0.106977058322305 LUMO = 0.289328536045372
WARN: beta nocc = 83 HOMO 0.136857661896088 >= LUMO 0.136857661898237
sigma = 0.2 Optimized mu = [0.25729866 0.1688497 ] entropy = 59.9906554615
Total E(T) = -14924.1139866427 Free energy = -14936.112117735 E0 = -14930.1130521888
cycle= 23 E= -14924.1139866427 delta_E= 1.71e-10 |g|= 7.34e-08 |ddm|= 4.91e-09
alpha nocc = 88 HOMO = 0.106977091624998 LUMO = 0.289328537155713
WARN: beta nocc = 83 HOMO 0.136857691496918 >= LUMO 0.136857691498817
sigma = 0.2 Optimized mu = [0.25729867 0.1688497 ] entropy = 59.9906556412
Total E(T) = -14924.1139866068 Free energy = -14936.112117735 E0 = -14930.1130521709
Extra cycle E= -14924.1139866068 delta_E= 3.59e-08 |g|= 1.06e-06 |ddm|= 1.66e-07
converged SCF energy = -14924.1139866068 <S^2> = -1.1368684e-13 2S+1 = 1
Nalpha = 88, Nbeta 83, Sz = 5, Norb = 164
Idemponency of DM: 0.5590169948595674
active orbital indices [83 84 85 86 87]
Num active orbitals 5
core orbs: (164, 83)
act orbs: (164, 5)
vir orbs: (164, 76)
[pm_loc_kernel]
mocoeff.shape= (164, 83)
tol= 1e-06
maxcycle= 1000
partition= 7 \n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]
initial funval = 33.16272108187299
icycle= 0 delta= 29.19971105434567 fun= 62.36243213621866
icycle= 1 delta= 13.438486671684773 fun= 75.80091880790343
icycle= 2 delta= 5.05954903052021 fun= 80.86046783842365
icycle= 3 delta= 1.3886437451091505 fun= 82.2491115835328
icycle= 4 delta= 0.020998758507891263 fun= 82.27011034204068
icycle= 5 delta= 0.0046055512769261125 fun= 82.2747158933176
icycle= 6 delta= 0.0005141643961265244 fun= 82.27523005771373
icycle= 7 delta= 0.00011100705764772061 fun= 82.27534106477138
icycle= 8 delta= 8.348600036268924e-06 fun= 82.27534941337142
icycle= 9 delta= 8.927262712634137e-07 fun= 82.27535030609769
CONG: PMloc converged!
[pm_loc_kernel]
mocoeff.shape= (164, 5)
tol= 1e-06
maxcycle= 1000
partition= 7 \n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]
initial funval = 4.905871498873693
icycle= 0 delta= 0.00013091761467721026 fun= 4.90600241648837
icycle= 1 delta= 1.6384733158646628e-05 fun= 4.906018801221529
icycle= 2 delta= 4.299752835633212e-06 fun= 4.906023100974364
icycle= 3 delta= 1.5937957090927954e-08 fun= 4.906023116912321
CONG: PMloc converged!
\nLowdin population for LMOs:
[C 0] occ = 2.00000 fii = -1966.529 ( 0-Dy- 1s = 1.000) ( 0-Dy- 4dxy = 0.000) ( 0-Dy- 4dyz = 0.000)
[C 1] occ = 2.00000 fii = -60.381 ( 4-Cl- 1s = 0.570) ( 4-Cl- 2py = 0.304) ( 4-Cl- 2pz = 0.089)
[C 2] occ = 2.00000 fii = -10.617 ( 6-Cl- 2px = 0.699) ( 6-Cl- 2py = 0.256) ( 6-Cl- 1s = 0.041)
[C 3] occ = 2.00000 fii = -56.133 ( 5-Cl- 1s = 0.525) ( 5-Cl- 2pz = 0.304) ( 5-Cl- 2py = 0.092)
[C 4] occ = 2.00000 fii = -6.941 ( 4-Cl- 2px = 0.819) ( 4-Cl- 2pz = 0.177) ( 4-Cl- 1s = 0.002)
[C 5] occ = 2.00000 fii = -7.021 ( 1-Cl- 2py = 0.629) ( 1-Cl- 2pz = 0.366) ( 1-Cl- 1s = 0.003)
[C 6] occ = 2.00000 fii = -7.795 ( 2-Cl- 2py = 0.979) ( 2-Cl- 1s = 0.011) ( 2-Cl- 2pz = 0.008)
[C 7] occ = 2.00000 fii = -22.455 ( 5-Cl- 2px = 0.741) ( 5-Cl- 1s = 0.167) ( 5-Cl- 2py = 0.085)
[C 8] occ = 2.00000 fii = -8.823 ( 3-Cl- 2px = 0.656) ( 3-Cl- 2pz = 0.320) ( 3-Cl- 1s = 0.022)
[C 9] occ = 2.00000 fii = -6.929 ( 2-Cl- 2pz = 0.989) ( 2-Cl- 2py = 0.007) ( 2-Cl- 1s = 0.002)
[C 10] occ = 2.00000 fii = -9.180 ( 6-Cl- 2py = 0.741) ( 6-Cl- 2px = 0.230) ( 6-Cl- 1s = 0.026)
[C 11] occ = 2.00000 fii = -10.384 ( 5-Cl- 2py = 0.798) ( 5-Cl- 2px = 0.160) ( 5-Cl- 1s = 0.039)
[C 12] occ = 2.00000 fii = -20.005 ( 4-Cl- 2pz = 0.713) ( 4-Cl- 1s = 0.141) ( 4-Cl- 2px = 0.138)
[C 13] occ = 2.00000 fii = -34.179 ( 3-Cl- 2pz = 0.531) ( 3-Cl- 1s = 0.292) ( 3-Cl- 2px = 0.164)
[C 14] occ = 2.00000 fii = -35.433 ( 1-Cl- 2pz = 0.404) ( 1-Cl- 1s = 0.305) ( 1-Cl- 2py = 0.277)
[C 15] occ = 2.00000 fii = -67.593 ( 3-Cl- 1s = 0.647) ( 3-Cl- 2px = 0.179) ( 3-Cl- 2pz = 0.148)
[C 16] occ = 2.00000 fii = -75.573 ( 0-Dy- 3pz = 0.418) ( 0-Dy- 3dz^2 = 0.135) ( 0-Dy- 3py = 0.114)
[C 17] occ = 2.00000 fii = -90.803 ( 6-Cl- 1s = 0.894) ( 6-Cl- 2px = 0.069) ( 6-Cl- 2pz = 0.028)
[C 18] occ = 2.00000 fii = -95.872 ( 2-Cl- 1s = 0.948) ( 2-Cl- 2px = 0.030) ( 2-Cl- 2py = 0.013)
[C 19] occ = 2.00000 fii = -69.289 ( 1-Cl- 1s = 0.665) ( 1-Cl- 2pz = 0.227) ( 1-Cl- 2py = 0.092)
[C 20] occ = 2.00000 fii = -137.829 ( 0-Dy- 2pz = 0.321) ( 0-Dy- 4px = 0.124) ( 0-Dy- 3dyz = 0.109)
[C 21] occ = 2.00000 fii = -183.170 ( 0-Dy- 2py = 0.210) ( 0-Dy- 2s = 0.201) ( 0-Dy- 3dxy = 0.179)
[C 22] occ = 2.00000 fii = -44.171 ( 0-Dy- 3px = 0.276) ( 0-Dy- 3py = 0.246) ( 0-Dy- 4py = 0.197)
[C 23] occ = 2.00000 fii = -58.139 ( 0-Dy-3dx2-y2 = 0.243) ( 0-Dy- 4px = 0.189) ( 0-Dy- 3dyz = 0.082)
[C 24] occ = 2.00000 fii = -136.058 ( 0-Dy- 2pz = 0.244) ( 0-Dy- 3dyz = 0.212) ( 0-Dy- 2py = 0.136)
[C 25] occ = 2.00000 fii = -80.454 ( 0-Dy-3dx2-y2 = 0.387) ( 0-Dy- 3dxy = 0.134) ( 0-Dy- 2py = 0.086)
[C 26] occ = 2.00000 fii = -185.374 ( 0-Dy- 2s = 0.491) ( 0-Dy- 3dxy = 0.116) ( 0-Dy- 3dz^2 = 0.073)
[C 27] occ = 2.00000 fii = -83.298 ( 0-Dy- 3s = 0.370) ( 0-Dy- 2px = 0.114) ( 0-Dy- 4s = 0.113)
[C 28] occ = 2.00000 fii = -110.461 ( 0-Dy- 2pz = 0.138) ( 0-Dy- 3px = 0.124) ( 0-Dy- 3dyz = 0.094)
[C 29] occ = 2.00000 fii = -128.348 ( 0-Dy- 2px = 0.241) ( 0-Dy- 3px = 0.115) ( 0-Dy- 3py = 0.107)
[C 30] occ = 2.00000 fii = -43.508 ( 0-Dy- 4py = 0.214) ( 0-Dy- 4pz = 0.192) ( 0-Dy- 3pz = 0.183)
[C 31] occ = 2.00000 fii = -7.685 ( 1-Cl- 2px = 0.931) ( 1-Cl- 2s = 0.050) ( 1-Cl- 1s = 0.009)
[C 32] occ = 2.00000 fii = -8.833 ( 3-Cl- 2py = 0.917) ( 3-Cl- 2s = 0.052) ( 3-Cl- 1s = 0.022)
[C 33] occ = 2.00000 fii = -8.829 ( 6-Cl- 2pz = 0.917) ( 6-Cl- 2s = 0.052) ( 6-Cl- 1s = 0.022)
[C 34] occ = 2.00000 fii = -8.832 ( 2-Cl- 2px = 0.917) ( 2-Cl- 2s = 0.052) ( 2-Cl- 1s = 0.022)
[C 35] occ = 2.00000 fii = -58.486 ( 0-Dy- 3dz^2 = 0.334) ( 0-Dy- 3dxy = 0.097) ( 0-Dy- 3dyz = 0.096)
[C 36] occ = 2.00000 fii = -86.441 ( 0-Dy- 4pz = 0.273) ( 0-Dy- 3py = 0.152) ( 0-Dy- 2px = 0.149)
[C 37] occ = 2.00000 fii = -43.187 ( 0-Dy- 3dxz = 0.508) ( 0-Dy- 3dyz = 0.131) ( 0-Dy- 4dyz = 0.097)
[C 38] occ = 2.00000 fii = -93.548 ( 0-Dy- 4px = 0.268) ( 0-Dy- 2px = 0.139) ( 0-Dy- 3s = 0.139)
[C 39] occ = 2.00000 fii = -32.099 ( 4-Cl- 2py = 0.638) ( 4-Cl- 1s = 0.269) ( 4-Cl- 2s = 0.056)
[C 40] occ = 2.00000 fii = -74.895 ( 0-Dy- 4s = 0.242) ( 0-Dy- 4py = 0.195) ( 0-Dy- 3s = 0.085)
[C 41] occ = 2.00000 fii = -62.091 ( 0-Dy- 4dxy = 0.584) ( 0-Dy- 2py = 0.136) ( 0-Dy- 3s = 0.095)
[C 42] occ = 2.00000 fii = -37.444 ( 0-Dy- 4dyz = 0.376) ( 0-Dy- 4dxz = 0.166) ( 0-Dy- 3dxy = 0.108)
[C 43] occ = 2.00000 fii = -25.185 ( 0-Dy- 4dxz = 0.468) ( 0-Dy- 4dyz = 0.324) ( 0-Dy- 4dxy = 0.040)
[C 44] occ = 2.00000 fii = -9.732 ( 0-Dy-4dx2-y2 = 0.654) ( 0-Dy- 4dz^2 = 0.278) ( 0-Dy-3dx2-y2 = 0.027)
[C 45] occ = 2.00000 fii = -7.154 ( 0-Dy- 4dz^2 = 0.666) ( 0-Dy-4dx2-y2 = 0.297) ( 0-Dy- 3dz^2 = 0.024)
[C 46] occ = 2.00000 fii = -19.510 ( 5-Cl- 2pz = 0.376) ( 5-Cl- 2s = 0.342) ( 5-Cl- 1s = 0.135)
[C 47] occ = 2.00000 fii = -18.867 ( 5-Cl- 2s = 0.357) ( 5-Cl- 2pz = 0.311) ( 5-Cl- 3s = 0.159)
[C 48] occ = 2.00000 fii = -7.915 ( 2-Cl- 2s = 0.641) ( 2-Cl- 3s = 0.255) ( 2-Cl- 2px = 0.049)
[C 49] occ = 2.00000 fii = -7.917 ( 4-Cl- 2s = 0.641) ( 4-Cl- 3s = 0.255) ( 4-Cl- 2py = 0.049)
[C 50] occ = 2.00000 fii = -7.915 ( 6-Cl- 2s = 0.641) ( 6-Cl- 3s = 0.255) ( 6-Cl- 2pz = 0.049)
[C 51] occ = 2.00000 fii = -7.915 ( 3-Cl- 2s = 0.641) ( 3-Cl- 3s = 0.255) ( 3-Cl- 2py = 0.049)
[C 52] occ = 2.00000 fii = -7.915 ( 1-Cl- 2s = 0.641) ( 1-Cl- 3s = 0.255) ( 1-Cl- 2px = 0.049)
[C 53] occ = 2.00000 fii = -0.592 ( 0-Dy- 5py = 0.951) ( 0-Dy- 6py = 0.010) ( 3-Cl- 4py = 0.009)
[C 54] occ = 2.00000 fii = -0.601 ( 0-Dy- 5pz = 0.947) ( 0-Dy- 6pz = 0.010) ( 5-Cl- 4pz = 0.010)
[C 55] occ = 2.00000 fii = -1.700 ( 0-Dy- 5px = 0.477) ( 0-Dy- 5s = 0.413) ( 0-Dy- 4s = 0.023)
[C 56] occ = 2.00000 fii = -1.701 ( 0-Dy- 5px = 0.476) ( 0-Dy- 5s = 0.413) ( 0-Dy- 4s = 0.023)
[C 57] occ = 2.00000 fii = -2.660 ( 1-Cl- 3s = 0.383) ( 1-Cl- 3px = 0.265) ( 1-Cl- 2s = 0.262)
[C 58] occ = 2.00000 fii = -2.660 ( 3-Cl- 3s = 0.383) ( 3-Cl- 3py = 0.265) ( 3-Cl- 2s = 0.262)
[C 59] occ = 2.00000 fii = -2.660 ( 6-Cl- 3s = 0.383) ( 6-Cl- 3pz = 0.265) ( 6-Cl- 2s = 0.262)
[C 60] occ = 2.00000 fii = -2.660 ( 2-Cl- 3s = 0.383) ( 2-Cl- 3px = 0.265) ( 2-Cl- 2s = 0.262)
[C 61] occ = 2.00000 fii = -2.660 ( 4-Cl- 3s = 0.383) ( 4-Cl- 3py = 0.265) ( 4-Cl- 2s = 0.262)
[C 62] occ = 2.00000 fii = -2.654 ( 5-Cl- 3s = 0.383) ( 5-Cl- 3pz = 0.265) ( 5-Cl- 2s = 0.261)
[C 63] occ = 2.00000 fii = -0.381 ( 1-Cl- 3px = 0.590) ( 1-Cl- 3s = 0.156) ( 0-Dy- 6px = 0.049)
[C 64] occ = 2.00000 fii = -0.382 ( 6-Cl- 3pz = 0.590) ( 6-Cl- 3s = 0.156) ( 0-Dy- 6pz = 0.049)
[C 65] occ = 2.00000 fii = -0.382 ( 2-Cl- 3px = 0.590) ( 2-Cl- 3s = 0.156) ( 0-Dy- 6px = 0.049)
[C 66] occ = 2.00000 fii = -0.381 ( 4-Cl- 3py = 0.590) ( 4-Cl- 3s = 0.156) ( 0-Dy- 6py = 0.049)
[C 67] occ = 2.00000 fii = -0.382 ( 5-Cl- 3pz = 0.590) ( 5-Cl- 3s = 0.156) ( 0-Dy- 6pz = 0.049)
[C 68] occ = 2.00000 fii = -0.381 ( 3-Cl- 3py = 0.590) ( 3-Cl- 3s = 0.156) ( 0-Dy- 6py = 0.049)
[C 69] occ = 1.99999 fii = -0.005 ( 4-Cl- 3pz = 0.918) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dyz = 0.010)
[C 70] occ = 1.99999 fii = -0.005 ( 5-Cl- 3py = 0.690) ( 5-Cl- 3px = 0.237) ( 0-Dy- 7f-1 = 0.012)
[C 71] occ = 1.99999 fii = -0.005 ( 3-Cl- 3pz = 0.918) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dyz = 0.010)
[C 72] occ = 1.99999 fii = -0.005 ( 6-Cl- 3py = 0.690) ( 6-Cl- 3px = 0.237) ( 0-Dy- 7f-1 = 0.012)
[C 73] occ = 1.99999 fii = -0.005 ( 2-Cl- 3pz = 0.924) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dxz = 0.010)
[C 74] occ = 1.99999 fii = -0.005 ( 1-Cl- 3pz = 0.924) ( 0-Dy- 7f+2 = 0.010) ( 0-Dy- 6dxz = 0.010)
[C 75] occ = 1.99999 fii = -0.004 ( 2-Cl- 3py = 0.923) ( 0-Dy- 7f-3 = 0.015) ( 0-Dy- 6dxy = 0.010)
[C 76] occ = 1.99999 fii = -0.004 ( 1-Cl- 3py = 0.923) ( 0-Dy- 7f-3 = 0.015) ( 0-Dy- 6dxy = 0.010)
[C 77] occ = 1.99999 fii = -0.003 ( 3-Cl- 3px = 0.917) ( 0-Dy- 7f+3 = 0.015) ( 0-Dy- 6dxy = 0.010)
[C 78] occ = 1.99999 fii = -0.003 ( 4-Cl- 3px = 0.917) ( 0-Dy- 7f+3 = 0.015) ( 0-Dy- 6dxy = 0.010)
[C 79] occ = 1.99999 fii = -0.003 ( 6-Cl- 3px = 0.690) ( 6-Cl- 3py = 0.236) ( 0-Dy- 7f+1 = 0.012)
[C 80] occ = 1.99999 fii = -0.003 ( 5-Cl- 3px = 0.690) ( 5-Cl- 3py = 0.236) ( 0-Dy- 7f+1 = 0.012)
[C 81] occ = 1.99999 fii = 0.120 ( 0-Dy- 4f-1 = 0.410) ( 0-Dy- 4f-3 = 0.246) ( 0-Dy- 4f+1 = 0.214)
[C 82] occ = 1.99999 fii = 0.121 ( 0-Dy- 4f+2 = 0.974) ( 0-Dy- 4f+1 = 0.012) ( 0-Dy- 4f+3 = 0.007)
[A 83] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f-3 = 0.617) ( 0-Dy- 4f-1 = 0.366) ( 4-Cl- 3py = 0.005)
[A 84] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f+0 = 0.983) ( 5-Cl- 3pz = 0.005) ( 6-Cl- 3pz = 0.005)
[A 85] occ = 1.00000 fii = 0.121 ( 0-Dy- 4f+1 = 0.399) ( 0-Dy- 4f+3 = 0.236) ( 0-Dy- 4f-1 = 0.212)
[A 86] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f-2 = 1.000) ( 0-Dy- 6f-2 = 0.000) ( 0-Dy- 5f-2 = 0.000)
[A 87] occ = 1.00000 fii = 0.122 ( 0-Dy- 4f+3 = 0.617) ( 0-Dy- 4f+1 = 0.366) ( 1-Cl- 3px = 0.005)
[V 88] occ = 0.00001 fii = 2.226 ( 0-Dy- 5f+2 = 0.996) ( 2-Cl- 3pz = 0.001) ( 1-Cl- 3pz = 0.001)
[V 89] occ = 0.00001 fii = 1.269 ( 0-Dy- 6s = 0.800) ( 0-Dy- 5s = 0.028) ( 5-Cl- 3s = 0.018)
[V 90] occ = 0.00001 fii = 0.728 ( 2-Cl- 4pz = 0.990) ( 2-Cl- 3pz = 0.004) ( 6-Cl- 3px = 0.001)
[V 91] occ = 0.00001 fii = 0.728 ( 3-Cl- 4pz = 0.990) ( 3-Cl- 3pz = 0.004) ( 6-Cl- 3py = 0.001)
[V 92] occ = 0.00001 fii = 0.728 ( 4-Cl- 4pz = 0.990) ( 4-Cl- 3pz = 0.004) ( 5-Cl- 3py = 0.001)
[V 93] occ = 0.00001 fii = 0.728 ( 1-Cl- 4pz = 0.990) ( 1-Cl- 3pz = 0.004) ( 5-Cl- 3px = 0.001)
[V 94] occ = 0.00001 fii = 0.728 ( 5-Cl- 4py = 0.990) ( 5-Cl- 3py = 0.004) ( 4-Cl- 3pz = 0.001)
[V 95] occ = 0.00001 fii = 0.728 ( 6-Cl- 4py = 0.990) ( 6-Cl- 3py = 0.004) ( 3-Cl- 3pz = 0.001)
[V 96] occ = 0.00001 fii = 0.728 ( 2-Cl- 4py = 0.990) ( 2-Cl- 3py = 0.004) ( 4-Cl- 3px = 0.001)
[V 97] occ = 0.00001 fii = 0.728 ( 1-Cl- 4py = 0.990) ( 1-Cl- 3py = 0.004) ( 3-Cl- 3px = 0.001)
[V 98] occ = 0.00001 fii = 0.728 ( 5-Cl- 4px = 0.990) ( 5-Cl- 3px = 0.004) ( 1-Cl- 3pz = 0.001)
[V 99] occ = 0.00001 fii = 0.728 ( 6-Cl- 4px = 0.990) ( 6-Cl- 3px = 0.004) ( 2-Cl- 3pz = 0.001)
[V 100] occ = 0.00001 fii = 0.728 ( 3-Cl- 4px = 0.990) ( 3-Cl- 3px = 0.004) ( 1-Cl- 3py = 0.001)
[V 101] occ = 0.00001 fii = 0.728 ( 4-Cl- 4px = 0.990) ( 4-Cl- 3px = 0.004) ( 2-Cl- 3py = 0.001)
[V 102] occ = 0.00000 fii = 0.708 ( 0-Dy- 5dz^2 = 0.876) ( 5-Cl- 3pz = 0.025) ( 6-Cl- 3pz = 0.025)
[V 103] occ = 0.00000 fii = 0.708 ( 0-Dy-5dx2-y2 = 0.876) ( 4-Cl- 3py = 0.018) ( 3-Cl- 3py = 0.018)
[V 104] occ = 0.00000 fii = 2.246 ( 0-Dy- 5f-1 = 0.992) ( 5-Cl- 3py = 0.002) ( 6-Cl- 3py = 0.002)
[V 105] occ = 0.00000 fii = 0.682 ( 6-Cl- 4pz = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5pz = 0.008)
[V 106] occ = 0.00000 fii = 0.682 ( 5-Cl- 4pz = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5pz = 0.008)
[V 107] occ = 0.00000 fii = 0.682 ( 4-Cl- 4py = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5py = 0.008)
[V 108] occ = 0.00000 fii = 0.682 ( 1-Cl- 4px = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5px = 0.008)
[V 109] occ = 0.00000 fii = 0.682 ( 2-Cl- 4px = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5px = 0.008)
[V 110] occ = 0.00000 fii = 0.682 ( 3-Cl- 4py = 0.966) ( 0-Dy- 5s = 0.010) ( 0-Dy- 5py = 0.008)
[V 111] occ = 0.00000 fii = 0.694 ( 0-Dy- 7s = 0.941) ( 5-Cl- 3pz = 0.006) ( 6-Cl- 3pz = 0.006)
[V 112] occ = 0.00000 fii = 0.463 ( 0-Dy- 5dxy = 0.965) ( 4-Cl- 3px = 0.009) ( 2-Cl- 3py = 0.009)
[V 113] occ = 0.00000 fii = 0.463 ( 0-Dy- 5dyz = 0.965) ( 4-Cl- 3pz = 0.009) ( 3-Cl- 3pz = 0.009)
[V 114] occ = 0.00000 fii = 0.463 ( 0-Dy- 5dxz = 0.965) ( 5-Cl- 3px = 0.009) ( 2-Cl- 3pz = 0.009)
[V 115] occ = 0.00000 fii = 1.098 ( 5-Cl- 4s = 0.976) ( 5-Cl- 3s = 0.010) ( 0-Dy- 5pz = 0.005)
[V 116] occ = 0.00000 fii = 1.098 ( 6-Cl- 4s = 0.976) ( 6-Cl- 3s = 0.010) ( 0-Dy- 5pz = 0.005)
[V 117] occ = 0.00000 fii = 1.098 ( 4-Cl- 4s = 0.976) ( 4-Cl- 3s = 0.010) ( 0-Dy- 5py = 0.005)
[V 118] occ = 0.00000 fii = 1.098 ( 2-Cl- 4s = 0.976) ( 2-Cl- 3s = 0.010) ( 0-Dy- 5px = 0.005)
[V 119] occ = 0.00000 fii = 1.098 ( 1-Cl- 4s = 0.976) ( 1-Cl- 3s = 0.010) ( 0-Dy- 5px = 0.005)
[V 120] occ = 0.00000 fii = 1.098 ( 3-Cl- 4s = 0.976) ( 3-Cl- 3s = 0.010) ( 0-Dy- 5py = 0.005)
[V 121] occ = 0.00000 fii = 1.034 ( 0-Dy- 6py = 0.848) ( 4-Cl- 3s = 0.036) ( 3-Cl- 3s = 0.036)
[V 122] occ = 0.00000 fii = 1.034 ( 0-Dy- 6px = 0.848) ( 1-Cl- 3s = 0.036) ( 2-Cl- 3s = 0.036)
[V 123] occ = 0.00000 fii = 1.034 ( 0-Dy- 6pz = 0.848) ( 5-Cl- 3s = 0.036) ( 6-Cl- 3s = 0.036)
[V 124] occ = 0.00000 fii = 2.260 ( 0-Dy- 5f-3 = 0.990) ( 1-Cl- 3py = 0.002) ( 2-Cl- 3py = 0.002)
[V 125] occ = 0.00000 fii = 2.246 ( 0-Dy- 5f+1 = 0.992) ( 5-Cl- 3px = 0.002) ( 6-Cl- 3px = 0.002)
[V 126] occ = 0.00000 fii = 1.986 ( 0-Dy- 8s = 0.973) ( 5-Cl- 3pz = 0.004) ( 6-Cl- 3pz = 0.004)
[V 127] occ = 0.00000 fii = 6.040 ( 0-Dy- 9s = 0.991) ( 1-Cl- 3s = 0.001) ( 6-Cl- 3s = 0.001)
[V 128] occ = 0.00000 fii = 2.260 ( 0-Dy- 5f+3 = 0.990) ( 4-Cl- 3px = 0.002) ( 3-Cl- 3px = 0.002)
[V 129] occ = 0.00000 fii = 1.921 ( 0-Dy- 7px = 0.944) ( 2-Cl- 3s = 0.019) ( 1-Cl- 3s = 0.019)
[V 130] occ = 0.00000 fii = 1.921 ( 0-Dy- 7py = 0.944) ( 3-Cl- 3s = 0.019) ( 4-Cl- 3s = 0.019)
[V 131] occ = 0.00000 fii = 1.921 ( 0-Dy- 7pz = 0.944) ( 5-Cl- 3s = 0.019) ( 6-Cl- 3s = 0.019)
[V 132] occ = 0.00000 fii = 4.197 ( 0-Dy- 8px = 0.969) ( 2-Cl- 3px = 0.007) ( 1-Cl- 3px = 0.007)
[V 133] occ = 0.00000 fii = 4.197 ( 0-Dy- 8py = 0.969) ( 3-Cl- 3py = 0.007) ( 4-Cl- 3py = 0.007)
[V 134] occ = 0.00000 fii = 4.197 ( 0-Dy- 8pz = 0.969) ( 5-Cl- 3pz = 0.007) ( 6-Cl- 3pz = 0.007)
[V 135] occ = 0.00000 fii = 3.403 ( 0-Dy- 6f+2 = 0.978) ( 2-Cl- 3pz = 0.005) ( 4-Cl- 3pz = 0.005)
[V 136] occ = 0.00000 fii = 3.595 ( 0-Dy- 7dxz = 0.971) ( 5-Cl- 3px = 0.007) ( 1-Cl- 3pz = 0.007)
[V 137] occ = 0.00000 fii = 3.595 ( 0-Dy- 7dxy = 0.971) ( 1-Cl- 3py = 0.007) ( 3-Cl- 3px = 0.007)
[V 138] occ = 0.00000 fii = 3.595 ( 0-Dy- 7dyz = 0.971) ( 5-Cl- 3py = 0.007) ( 4-Cl- 3pz = 0.007)
[V 139] occ = 0.00000 fii = 8.178 ( 0-Dy- 9px = 0.974) ( 2-Cl- 3px = 0.011) ( 1-Cl- 3px = 0.011)
[V 140] occ = 0.00000 fii = 8.178 ( 0-Dy- 9py = 0.974) ( 3-Cl- 3py = 0.011) ( 4-Cl- 3py = 0.011)
[V 141] occ = 0.00000 fii = 8.178 ( 0-Dy- 9pz = 0.974) ( 5-Cl- 3pz = 0.011) ( 6-Cl- 3pz = 0.011)
[V 142] occ = 0.00000 fii = 6.337 ( 0-Dy- 7f+2 = 0.958) ( 4-Cl- 3pz = 0.010) ( 2-Cl- 3pz = 0.010)
[V 143] occ = 0.00000 fii = 3.363 ( 0-Dy- 6f-1 = 0.965) ( 5-Cl- 3py = 0.009) ( 6-Cl- 3py = 0.009)
[V 144] occ = 0.00000 fii = 4.101 ( 0-Dy-7dx2-y2 = 0.936) ( 3-Cl- 3s = 0.014) ( 4-Cl- 3s = 0.014)
[V 145] occ = 0.00000 fii = 4.101 ( 0-Dy- 7dz^2 = 0.936) ( 5-Cl- 3s = 0.018) ( 6-Cl- 3s = 0.018)
[V 146] occ = 0.00000 fii = 3.336 ( 0-Dy- 6f-3 = 0.957) ( 1-Cl- 3py = 0.008) ( 2-Cl- 3py = 0.008)
[V 147] occ = 0.00000 fii = 6.748 ( 0-Dy- 7f-1 = 0.943) ( 5-Cl- 3py = 0.017) ( 6-Cl- 3py = 0.017)
[V 148] occ = 0.00000 fii = 6.748 ( 0-Dy- 7f+1 = 0.943) ( 5-Cl- 3px = 0.017) ( 6-Cl- 3px = 0.017)
[V 149] occ = 0.00000 fii = 3.363 ( 0-Dy- 6f+1 = 0.965) ( 5-Cl- 3px = 0.009) ( 6-Cl- 3px = 0.009)
[V 150] occ = 0.00000 fii = 7.022 ( 0-Dy- 7f-3 = 0.933) ( 1-Cl- 3py = 0.016) ( 2-Cl- 3py = 0.016)
[V 151] occ = 0.00000 fii = 3.336 ( 0-Dy- 6f+3 = 0.957) ( 4-Cl- 3px = 0.008) ( 3-Cl- 3px = 0.008)
[V 152] occ = 0.00000 fii = 7.022 ( 0-Dy- 7f+3 = 0.933) ( 3-Cl- 3px = 0.016) ( 4-Cl- 3px = 0.016)
[V 153] occ = 0.00000 fii = 1.466 ( 0-Dy- 6dz^2 = 0.882) ( 5-Cl- 3s = 0.028) ( 6-Cl- 3s = 0.028)
[V 154] occ = 0.00000 fii = 1.466 ( 0-Dy-6dx2-y2 = 0.882) ( 2-Cl- 3s = 0.021) ( 1-Cl- 3s = 0.021)
[V 155] occ = 0.00000 fii = 2.280 ( 0-Dy- 5f+0 = 0.986) ( 6-Cl- 3pz = 0.003) ( 5-Cl- 3pz = 0.003)
[V 156] occ = 0.00000 fii = 3.296 ( 0-Dy- 6f+0 = 0.945) ( 6-Cl- 3s = 0.012) ( 5-Cl- 3s = 0.012)
[V 157] occ = 0.00000 fii = 1.134 ( 0-Dy- 6dxy = 0.958) ( 4-Cl- 3px = 0.010) ( 2-Cl- 3py = 0.010)
[V 158] occ = 0.00000 fii = 1.134 ( 0-Dy- 6dxz = 0.958) ( 5-Cl- 3px = 0.010) ( 2-Cl- 3pz = 0.010)
[V 159] occ = 0.00000 fii = 1.134 ( 0-Dy- 6dyz = 0.958) ( 4-Cl- 3pz = 0.010) ( 3-Cl- 3pz = 0.010)
[V 160] occ = 0.00000 fii = 7.433 ( 0-Dy- 7f+0 = 0.919) ( 6-Cl- 3s = 0.022) ( 5-Cl- 3s = 0.022)
[V 161] occ = 0.00000 fii = 3.642 ( 0-Dy- 6f-2 = 1.000) ( 0-Dy- 4f-2 = 0.000) ( 0-Dy- 5f-2 = 0.000)
[V 162] occ = 0.00000 fii = 5.314 ( 0-Dy- 7f-2 = 1.000) ( 0-Dy- 4f-2 = 0.000) ( 0-Dy- 6f-2 = 0.000)
[V 163] occ = -0.00000 fii = 2.207 ( 0-Dy- 5f-2 = 1.000) ( 0-Dy- 4f-2 = 0.000) ( 0-Dy- 6f-2 = 0.000)
[ 0] occ = 2.00000 | (0-Dy-1s = 1.000) (0-Dy-4dxy = 0.000) (0-Dy-4dyz = 0.000)
[ 1] occ = 2.00000 | (4-Cl-1s = 0.570) (4-Cl-2py = 0.304) (4-Cl-2pz = 0.089)
[ 2] occ = 2.00000 | (6-Cl-2px = 0.699) (6-Cl-2py = 0.256) (6-Cl-1s = 0.041)
[ 3] occ = 2.00000 | (5-Cl-1s = 0.525) (5-Cl-2pz = 0.304) (5-Cl-2py = 0.092)
[ 4] occ = 2.00000 | (4-Cl-2px = 0.819) (4-Cl-2pz = 0.177) (4-Cl-1s = 0.002)
[ 5] occ = 2.00000 | (1-Cl-2py = 0.629) (1-Cl-2pz = 0.366) (1-Cl-1s = 0.003)
[ 6] occ = 2.00000 | (2-Cl-2py = 0.979) (2-Cl-1s = 0.011) (2-Cl-2pz = 0.008)
[ 7] occ = 2.00000 | (5-Cl-2px = 0.741) (5-Cl-1s = 0.167) (5-Cl-2py = 0.085)
[ 8] occ = 2.00000 | (3-Cl-2px = 0.656) (3-Cl-2pz = 0.320) (3-Cl-1s = 0.022)
[ 9] occ = 2.00000 | (2-Cl-2pz = 0.989) (2-Cl-2py = 0.007) (2-Cl-1s = 0.002)
[ 10] occ = 2.00000 | (6-Cl-2py = 0.741) (6-Cl-2px = 0.230) (6-Cl-1s = 0.026)
[ 11] occ = 2.00000 | (5-Cl-2py = 0.798) (5-Cl-2px = 0.160) (5-Cl-1s = 0.039)
[ 12] occ = 2.00000 | (4-Cl-2pz = 0.713) (4-Cl-1s = 0.141) (4-Cl-2px = 0.138)
[ 13] occ = 2.00000 | (3-Cl-2pz = 0.531) (3-Cl-1s = 0.292) (3-Cl-2px = 0.164)
[ 14] occ = 2.00000 | (1-Cl-2pz = 0.404) (1-Cl-1s = 0.305) (1-Cl-2py = 0.277)
[ 15] occ = 2.00000 | (3-Cl-1s = 0.647) (3-Cl-2px = 0.179) (3-Cl-2pz = 0.148)
[ 16] occ = 2.00000 | (0-Dy-3pz = 0.418) (0-Dy-3dz^2 = 0.135) (0-Dy-3py = 0.114)
[ 17] occ = 2.00000 | (6-Cl-1s = 0.894) (6-Cl-2px = 0.069) (6-Cl-2pz = 0.028)
[ 18] occ = 2.00000 | (2-Cl-1s = 0.948) (2-Cl-2px = 0.030) (2-Cl-2py = 0.013)
[ 19] occ = 2.00000 | (1-Cl-1s = 0.665) (1-Cl-2pz = 0.227) (1-Cl-2py = 0.092)
[ 20] occ = 2.00000 | (0-Dy-2pz = 0.321) (0-Dy-4px = 0.124) (0-Dy-3dyz = 0.109)
[ 21] occ = 2.00000 | (0-Dy-2py = 0.210) (0-Dy-2s = 0.201) (0-Dy-3dxy = 0.179)
[ 22] occ = 2.00000 | (0-Dy-3px = 0.276) (0-Dy-3py = 0.246) (0-Dy-4py = 0.197)
[ 23] occ = 2.00000 | (0-Dy-3dx2-y2 = 0.243) (0-Dy-4px = 0.189) (0-Dy-3dyz = 0.082)
[ 24] occ = 2.00000 | (0-Dy-2pz = 0.244) (0-Dy-3dyz = 0.212) (0-Dy-2py = 0.136)
[ 25] occ = 2.00000 | (0-Dy-3dx2-y2 = 0.387) (0-Dy-3dxy = 0.134) (0-Dy-2py = 0.086)
[ 26] occ = 2.00000 | (0-Dy-2s = 0.491) (0-Dy-3dxy = 0.116) (0-Dy-3dz^2 = 0.073)
[ 27] occ = 2.00000 | (0-Dy-3s = 0.370) (0-Dy-2px = 0.114) (0-Dy-4s = 0.113)
[ 28] occ = 2.00000 | (0-Dy-2pz = 0.138) (0-Dy-3px = 0.124) (0-Dy-3dyz = 0.094)
[ 29] occ = 2.00000 | (0-Dy-2px = 0.241) (0-Dy-3px = 0.115) (0-Dy-3py = 0.107)
[ 30] occ = 2.00000 | (0-Dy-4py = 0.214) (0-Dy-4pz = 0.192) (0-Dy-3pz = 0.183)
[ 31] occ = 2.00000 | (1-Cl-2px = 0.931) (1-Cl-2s = 0.051) (1-Cl-1s = 0.009)
[ 32] occ = 2.00000 | (3-Cl-2py = 0.918) (3-Cl-2s = 0.053) (3-Cl-1s = 0.022)
[ 33] occ = 2.00000 | (6-Cl-2pz = 0.918) (6-Cl-2s = 0.053) (6-Cl-1s = 0.022)
[ 34] occ = 2.00000 | (2-Cl-2px = 0.918) (2-Cl-2s = 0.053) (2-Cl-1s = 0.022)
[ 35] occ = 2.00000 | (0-Dy-3dz^2 = 0.334) (0-Dy-3dxy = 0.097) (0-Dy-3dyz = 0.096)
[ 36] occ = 2.00000 | (0-Dy-4pz = 0.273) (0-Dy-3py = 0.152) (0-Dy-2px = 0.149)
[ 37] occ = 2.00000 | (0-Dy-3dxz = 0.508) (0-Dy-3dyz = 0.131) (0-Dy-4dyz = 0.097)
[ 38] occ = 2.00000 | (0-Dy-4px = 0.268) (0-Dy-2px = 0.139) (0-Dy-3s = 0.139)
[ 39] occ = 2.00000 | (4-Cl-2py = 0.638) (4-Cl-1s = 0.269) (4-Cl-2s = 0.057)
[ 40] occ = 2.00000 | (0-Dy-4s = 0.242) (0-Dy-4py = 0.195) (0-Dy-3s = 0.085)
[ 41] occ = 2.00000 | (0-Dy-4dxy = 0.584) (0-Dy-2py = 0.136) (0-Dy-3s = 0.095)
[ 42] occ = 2.00000 | (0-Dy-4dyz = 0.376) (0-Dy-4dxz = 0.166) (0-Dy-3dxy = 0.108)
[ 43] occ = 2.00000 | (0-Dy-4dxz = 0.468) (0-Dy-4dyz = 0.324) (0-Dy-4dxy = 0.040)
[ 44] occ = 2.00000 | (0-Dy-4dx2-y2 = 0.654) (0-Dy-4dz^2 = 0.278) (0-Dy-3dx2-y2 = 0.027)
[ 45] occ = 2.00000 | (0-Dy-4dz^2 = 0.666) (0-Dy-4dx2-y2 = 0.297) (0-Dy-3dz^2 = 0.024)
[ 46] occ = 2.00000 | (5-Cl-2pz = 0.376) (5-Cl-2s = 0.338) (5-Cl-1s = 0.135)
[ 47] occ = 2.00000 | (5-Cl-2s = 0.348) (5-Cl-2pz = 0.312) (5-Cl-3s = 0.182)
[ 48] occ = 2.00000 | (2-Cl-2s = 0.628) (2-Cl-3s = 0.288) (2-Cl-2px = 0.049)
[ 49] occ = 2.00000 | (4-Cl-2s = 0.628) (4-Cl-3s = 0.288) (4-Cl-2py = 0.049)
[ 50] occ = 2.00000 | (6-Cl-2s = 0.628) (6-Cl-3s = 0.288) (6-Cl-2pz = 0.049)
[ 51] occ = 2.00000 | (3-Cl-2s = 0.628) (3-Cl-3s = 0.288) (3-Cl-2py = 0.049)
[ 52] occ = 2.00000 | (1-Cl-2s = 0.628) (1-Cl-3s = 0.288) (1-Cl-2px = 0.049)
[ 53] occ = 2.00000 | (0-Dy-5py = 1.017) (0-Dy-4py = 0.004) (3-Cl-3py = 0.003)
[ 54] occ = 2.00000 | (0-Dy-5pz = 1.013) (0-Dy-5s = 0.006) (0-Dy-4pz = 0.004)
[ 55] occ = 2.00000 | (0-Dy-5px = 0.510) (0-Dy-5s = 0.473) (0-Dy-4s = 0.026)
[ 56] occ = 2.00000 | (0-Dy-5px = 0.509) (0-Dy-5s = 0.473) (0-Dy-4s = 0.026)
[ 57] occ = 2.00000 | (1-Cl-3s = 0.453) (1-Cl-2s = 0.279) (1-Cl-3px = 0.254)
[ 58] occ = 2.00000 | (3-Cl-3s = 0.453) (3-Cl-2s = 0.279) (3-Cl-3py = 0.254)
[ 59] occ = 2.00000 | (6-Cl-3s = 0.453) (6-Cl-2s = 0.279) (6-Cl-3pz = 0.254)
[ 60] occ = 2.00000 | (2-Cl-3s = 0.453) (2-Cl-2s = 0.279) (2-Cl-3px = 0.254)
[ 61] occ = 2.00000 | (4-Cl-3s = 0.453) (4-Cl-2s = 0.279) (4-Cl-3py = 0.254)
[ 62] occ = 2.00000 | (5-Cl-3s = 0.454) (5-Cl-2s = 0.277) (5-Cl-3pz = 0.254)
[ 63] occ = 2.00000 | (1-Cl-3px = 0.678) (1-Cl-3s = 0.224) (1-Cl-2s = 0.030)
[ 64] occ = 2.00000 | (6-Cl-3pz = 0.678) (6-Cl-3s = 0.224) (6-Cl-2s = 0.030)
[ 65] occ = 2.00000 | (2-Cl-3px = 0.678) (2-Cl-3s = 0.224) (2-Cl-2s = 0.030)
[ 66] occ = 2.00000 | (4-Cl-3py = 0.678) (4-Cl-3s = 0.224) (4-Cl-2s = 0.030)
[ 67] occ = 2.00000 | (5-Cl-3pz = 0.678) (5-Cl-3s = 0.224) (5-Cl-2s = 0.030)
[ 68] occ = 2.00000 | (3-Cl-3py = 0.678) (3-Cl-3s = 0.224) (3-Cl-2s = 0.030)
[ 69] occ = 1.99999 | (4-Cl-3pz = 0.969) (4-Cl-3px = 0.009) (4-Cl-2pz = 0.001)
[ 70] occ = 1.99999 | (5-Cl-3py = 0.729) (5-Cl-3px = 0.250) (5-Cl-2py = 0.001)
[ 71] occ = 1.99999 | (3-Cl-3pz = 0.969) (3-Cl-3px = 0.009) (3-Cl-2pz = 0.001)
[ 72] occ = 1.99999 | (6-Cl-3py = 0.729) (6-Cl-3px = 0.250) (0-Dy-5dyz = 0.001)
[ 73] occ = 1.99999 | (2-Cl-3pz = 0.975) (2-Cl-3py = 0.003) (2-Cl-2pz = 0.001)
[ 74] occ = 1.99999 | (1-Cl-3pz = 0.975) (1-Cl-3py = 0.003) (1-Cl-2pz = 0.001)
[ 75] occ = 1.99999 | (2-Cl-3py = 0.975) (2-Cl-3pz = 0.003) (0-Dy-5dxy = 0.001)
[ 76] occ = 1.99999 | (1-Cl-3py = 0.975) (1-Cl-3pz = 0.003) (0-Dy-5dxy = 0.001)
[ 77] occ = 1.99999 | (3-Cl-3px = 0.968) (3-Cl-3pz = 0.009) (0-Dy-5dxy = 0.001)
[ 78] occ = 1.99999 | (4-Cl-3px = 0.968) (4-Cl-3pz = 0.009) (0-Dy-5dxy = 0.001)
[ 79] occ = 1.99999 | (6-Cl-3px = 0.728) (6-Cl-3py = 0.250) (0-Dy-5dxz = 0.001)
[ 80] occ = 1.99999 | (5-Cl-3px = 0.728) (5-Cl-3py = 0.249) (0-Dy-5dxz = 0.001)
* [ 81] occ = 1.99999 | (0-Dy-4f-1 = 0.410) (0-Dy-4f-3 = 0.246) (0-Dy-4f+1 = 0.214)
* [ 82] occ = 1.99999 | (0-Dy-4f+2 = 0.975) (0-Dy-4f+1 = 0.012) (0-Dy-4f+3 = 0.007)
* [ 83] occ = 1.00000 | (0-Dy-4f-3 = 0.620) (0-Dy-4f-1 = 0.368) (4-Cl-3py = 0.007)
* [ 84] occ = 1.00000 | (0-Dy-4f+0 = 0.989) (5-Cl-3pz = 0.007) (6-Cl-3pz = 0.007)
* [ 85] occ = 1.00000 | (0-Dy-4f+1 = 0.400) (0-Dy-4f+3 = 0.236) (0-Dy-4f-1 = 0.212)
* [ 86] occ = 1.00000 | (0-Dy-4f-2 = 1.000) (0-Dy-6f-2 = 0.000) (0-Dy-5f-2 = 0.000)
* [ 87] occ = 1.00000 | (0-Dy-4f+3 = 0.620) (0-Dy-4f+1 = 0.368) (1-Cl-3px = 0.007)
[ 88] occ = 0.00001 | (0-Dy-5f+2 = 1.026) (1-Cl-3pz = 0.005) (2-Cl-3pz = 0.005)
[ 89] occ = 0.00001 | (0-Dy-6s = 19.659) (0-Dy-5s = 2.301) (5-Cl-3s = 0.620)
[ 90] occ = 0.00001 | (2-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (2-Cl-3pz = 0.054)
[ 91] occ = 0.00001 | (3-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (3-Cl-3pz = 0.054)
[ 92] occ = 0.00001 | (4-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (4-Cl-3pz = 0.054)
[ 93] occ = 0.00001 | (1-Cl-4pz = 1.531) (0-Dy-6pz = 0.066) (1-Cl-3pz = 0.054)
[ 94] occ = 0.00001 | (5-Cl-4py = 1.531) (0-Dy-6py = 0.066) (5-Cl-3py = 0.054)
[ 95] occ = 0.00001 | (6-Cl-4py = 1.531) (0-Dy-6py = 0.066) (6-Cl-3py = 0.054)
[ 96] occ = 0.00001 | (2-Cl-4py = 1.531) (0-Dy-6py = 0.066) (2-Cl-3py = 0.054)
[ 97] occ = 0.00001 | (1-Cl-4py = 1.531) (0-Dy-6py = 0.066) (1-Cl-3py = 0.054)
[ 98] occ = 0.00001 | (5-Cl-4px = 1.531) (0-Dy-6px = 0.066) (5-Cl-3px = 0.054)
[ 99] occ = 0.00001 | (6-Cl-4px = 1.531) (0-Dy-6px = 0.066) (6-Cl-3px = 0.054)
[100] occ = 0.00001 | (3-Cl-4px = 1.531) (0-Dy-6px = 0.066) (3-Cl-3px = 0.054)
[101] occ = 0.00001 | (4-Cl-4px = 1.531) (0-Dy-6px = 0.066) (4-Cl-3px = 0.054)
[102] occ = 0.00000 | (0-Dy-5dz^2 = 2.427) (0-Dy-6dz^2 = 0.539) (5-Cl-3s = 0.417)
[103] occ = 0.00000 | (0-Dy-5dx2-y2 = 2.427) (0-Dy-6dx2-y2 = 0.539) (4-Cl-3s = 0.313)
[104] occ = 0.00000 | (0-Dy-5f-1 = 1.058) (3-Cl-3s = 0.022) (4-Cl-3s = 0.022)
[105] occ = 0.00000 | (6-Cl-4pz = 1.910) (0-Dy-6s = 0.208) (0-Dy-6pz = 0.196)
[106] occ = 0.00000 | (5-Cl-4pz = 1.910) (0-Dy-6s = 0.208) (0-Dy-6pz = 0.196)
[107] occ = 0.00000 | (4-Cl-4py = 1.910) (0-Dy-6s = 0.208) (0-Dy-6py = 0.196)
[108] occ = 0.00000 | (1-Cl-4px = 1.910) (0-Dy-6s = 0.208) (0-Dy-6px = 0.196)
[109] occ = 0.00000 | (2-Cl-4px = 1.910) (0-Dy-6s = 0.208) (0-Dy-6px = 0.196)
[110] occ = 0.00000 | (3-Cl-4py = 1.910) (0-Dy-6s = 0.208) (0-Dy-6py = 0.196)
[111] occ = 0.00000 | (0-Dy-7s = 1.663) (0-Dy-5s = 0.090) (0-Dy-6s = 0.054)
[112] occ = 0.00000 | (0-Dy-5dxy = 1.236) (4-Cl-3px = 0.038) (2-Cl-3py = 0.038)
[113] occ = 0.00000 | (0-Dy-5dyz = 1.236) (4-Cl-3pz = 0.038) (3-Cl-3pz = 0.038)
[114] occ = 0.00000 | (0-Dy-5dxz = 1.236) (5-Cl-3px = 0.038) (2-Cl-3pz = 0.038)
[115] occ = 0.00000 | (5-Cl-4s = 3.066) (5-Cl-3s = 0.934) (0-Dy-6pz = 0.871)
[116] occ = 0.00000 | (6-Cl-4s = 3.066) (6-Cl-3s = 0.934) (0-Dy-6pz = 0.871)
[117] occ = 0.00000 | (4-Cl-4s = 3.066) (4-Cl-3s = 0.934) (0-Dy-6py = 0.871)
[118] occ = 0.00000 | (2-Cl-4s = 3.066) (2-Cl-3s = 0.934) (0-Dy-6px = 0.871)
[119] occ = 0.00000 | (1-Cl-4s = 3.066) (1-Cl-3s = 0.934) (0-Dy-6px = 0.871)
[120] occ = 0.00000 | (3-Cl-4s = 3.066) (3-Cl-3s = 0.934) (0-Dy-6py = 0.871)
[121] occ = 0.00000 | (0-Dy-6py = 9.853) (4-Cl-3s = 1.899) (3-Cl-3s = 1.899)
[122] occ = 0.00000 | (0-Dy-6px = 9.853) (1-Cl-3s = 1.899) (2-Cl-3s = 1.899)
[123] occ = 0.00000 | (0-Dy-6pz = 9.853) (5-Cl-3s = 1.899) (6-Cl-3s = 1.899)
[124] occ = 0.00000 | (0-Dy-5f-3 = 1.080) (3-Cl-3s = 0.037) (4-Cl-3s = 0.037)
[125] occ = 0.00000 | (0-Dy-5f+1 = 1.058) (1-Cl-3s = 0.022) (2-Cl-3s = 0.022)
[126] occ = 0.00000 | (0-Dy-8s = 1.416) (0-Dy-6s = 0.290) (0-Dy-5s = 0.079)
[127] occ = 0.00000 | (0-Dy-9s = 1.182) (0-Dy-6s = 0.241) (0-Dy-5s = 0.052)
[128] occ = 0.00000 | (0-Dy-5f+3 = 1.080) (2-Cl-3s = 0.037) (1-Cl-3s = 0.037)
[129] occ = 0.00000 | (0-Dy-7px = 3.006) (0-Dy-6px = 1.406) (2-Cl-3s = 0.696)
[130] occ = 0.00000 | (0-Dy-7py = 3.006) (0-Dy-6py = 1.406) (3-Cl-3s = 0.696)
[131] occ = 0.00000 | (0-Dy-7pz = 3.006) (0-Dy-6pz = 1.406) (6-Cl-3s = 0.696)
[132] occ = 0.00000 | (0-Dy-8px = 1.480) (0-Dy-6px = 0.177) (2-Cl-3s = 0.108)
[133] occ = 0.00000 | (0-Dy-8py = 1.480) (0-Dy-6py = 0.177) (3-Cl-3s = 0.108)
[134] occ = 0.00000 | (0-Dy-8pz = 1.480) (0-Dy-6pz = 0.177) (6-Cl-3s = 0.108)
[135] occ = 0.00000 | (0-Dy-6f+2 = 1.164) (4-Cl-3pz = 0.031) (2-Cl-3pz = 0.031)
[136] occ = 0.00000 | (0-Dy-7dxz = 1.406) (5-Cl-3px = 0.050) (1-Cl-3pz = 0.050)
[137] occ = 0.00000 | (0-Dy-7dxy = 1.406) (1-Cl-3py = 0.050) (3-Cl-3px = 0.050)
[138] occ = 0.00000 | (0-Dy-7dyz = 1.406) (5-Cl-3py = 0.050) (4-Cl-3pz = 0.050)
[139] occ = 0.00000 | (0-Dy-9px = 1.273) (2-Cl-3px = 0.069) (1-Cl-3px = 0.069)
[140] occ = 0.00000 | (0-Dy-9py = 1.273) (3-Cl-3py = 0.069) (4-Cl-3py = 0.069)
[141] occ = 0.00000 | (0-Dy-9pz = 1.273) (5-Cl-3pz = 0.069) (6-Cl-3pz = 0.069)
[142] occ = 0.00000 | (0-Dy-7f+2 = 1.349) (4-Cl-3pz = 0.062) (2-Cl-3pz = 0.062)
[143] occ = 0.00000 | (0-Dy-6f-1 = 1.299) (3-Cl-3s = 0.102) (4-Cl-3s = 0.102)
[144] occ = 0.00000 | (0-Dy-7dx2-y2 = 1.896) (0-Dy-6dx2-y2 = 0.314) (3-Cl-3s = 0.256)
[145] occ = 0.00000 | (0-Dy-7dz^2 = 1.896) (6-Cl-3s = 0.341) (5-Cl-3s = 0.341)
[146] occ = 0.00000 | (0-Dy-6f-3 = 1.393) (3-Cl-3s = 0.170) (4-Cl-3s = 0.170)
[147] occ = 0.00000 | (0-Dy-7f-1 = 1.518) (3-Cl-3s = 0.148) (4-Cl-3s = 0.148)
[148] occ = 0.00000 | (0-Dy-7f+1 = 1.518) (1-Cl-3s = 0.148) (2-Cl-3s = 0.148)
[149] occ = 0.00000 | (0-Dy-6f+1 = 1.299) (1-Cl-3s = 0.102) (2-Cl-3s = 0.102)
[150] occ = 0.00000 | (0-Dy-7f-3 = 1.636) (3-Cl-3s = 0.247) (4-Cl-3s = 0.247)
[151] occ = 0.00000 | (0-Dy-6f+3 = 1.393) (2-Cl-3s = 0.170) (1-Cl-3s = 0.170)
[152] occ = 0.00000 | (0-Dy-7f+3 = 1.636) (1-Cl-3s = 0.247) (2-Cl-3s = 0.247)
[153] occ = 0.00000 | (0-Dy-6dz^2 = 3.625) (5-Cl-3s = 0.711) (6-Cl-3s = 0.711)
[154] occ = 0.00000 | (0-Dy-6dx2-y2 = 3.625) (1-Cl-3s = 0.533) (3-Cl-3s = 0.533)
[155] occ = 0.00000 | (0-Dy-5f+0 = 1.113) (6-Cl-3s = 0.059) (5-Cl-3s = 0.059)
[156] occ = 0.00000 | (0-Dy-6f+0 = 1.540) (6-Cl-3s = 0.272) (5-Cl-3s = 0.272)
[157] occ = 0.00000 | (0-Dy-6dxy = 1.595) (4-Cl-3px = 0.069) (2-Cl-3py = 0.069)
[158] occ = 0.00000 | (0-Dy-6dxz = 1.595) (5-Cl-3px = 0.069) (2-Cl-3pz = 0.069)
[159] occ = 0.00000 | (0-Dy-6dyz = 1.595) (4-Cl-3pz = 0.069) (3-Cl-3pz = 0.069)
[160] occ = 0.00000 | (0-Dy-7f+0 = 1.822) (6-Cl-3s = 0.395) (5-Cl-3s = 0.395)
[161] occ = 0.00000 | (0-Dy-6f-2 = 1.000) (0-Dy-4f-2 = 0.000) (0-Dy-5f-2 = 0.000)
[162] occ = 0.00000 | (0-Dy-7f-2 = 1.000) (0-Dy-4f-2 = 0.000) (0-Dy-6f-2 = 0.000)
[163] occ =-0.00000 | (0-Dy-5f-2 = 1.000) (0-Dy-4f-2 = 0.000) (0-Dy-6f-2 = 0.000)
cas list = [81, 82, 83, 84, 85, 86, 87]
split localization at 0.1 ~ 1.9
active occ = 8.999985635920426 [1.99999282 1.99999282 1. 1. 1. 1.
1. ]
low orbs = []
[pm_loc_kernel]
mocoeff.shape= (164, 0)
tol= 1e-06
maxcycle= 1000
partition= 7 \n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]
initial funval = 0.0
icycle= 0 delta= 0.0 fun= 0.0
CONG: PMloc converged!
mid orbs = [2 3 4 5 6]
[pm_loc_kernel]
mocoeff.shape= (164, 5)
tol= 1e-06
maxcycle= 1000
partition= 7 \n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]
initial funval = 4.9060231169123165
icycle= 0 delta= 2.921607285039791e-11 fun= 4.906023116941532
CONG: PMloc converged!
high orbs = [0 1]
[pm_loc_kernel]
mocoeff.shape= (164, 2)
tol= 1e-06
maxcycle= 1000
partition= 7 \n [[0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85], [86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98], [99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111], [112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124], [125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137], [138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150], [151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163]]
initial funval = 2.0002973634558763
icycle= 0 delta= 4.1152794603266643e-19 fun= 2.0002973634558763
CONG: PMloc converged!
NACTORB = 7 NACTELEC = 9 NCORE = 81
** Mulliken atomic charges ( Nelec_alpha | Nelec_beta ) magnetism **
charge of 0Dy = -5.18560 ( 36.66128 34.52432 ) 2.13696
charge of 1Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717
charge of 2Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717
charge of 3Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717
charge of 4Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717
charge of 5Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717
charge of 6Cl = 0.36427 ( 8.55645 8.07928 ) 0.47717
CASSCF Calculations
Next, we do state-averaged CASSCF for all sextet (pure total spin) states (without SOC). Unlike the procedure used in the first reference listed above, here we only do state-average for sextet, so that the result can be compariable with the “CASSCF-HS” results in the reference literature.
[4]:
lib.param.TMPDIR = os.path.abspath("./tmp")
mc = mcscf.CASSCF(mf, nactorb, nactelec)
mc.fcisolver = dmrgscf.DMRGCI(mol, maxM=1500, tol=1E-10)
mc.fcisolver.spin = 5
mc.fcisolver.nroots = 21
mc.fcisolver.runtimeDir = os.path.abspath(lib.param.TMPDIR)
mc.fcisolver.scratchDirectory = os.path.abspath(lib.param.TMPDIR)
mc.fcisolver.threads = 4
mc.fcisolver.memory = int(mol.max_memory / 1000) # mem in GB
mc.fcisolver.block_extra_keyword = ["real_density_matrix",
"davidson_soft_max_iter 1600", "noreorder", "cutoff 1E-24"]
mc = mcscf.state_average_(mc, [1.0 / 21] * 21)
mc.verbose = 4
mc.kernel()
mf.mo_coeff = mc.mo_coeff
ncore = mc.ncore
ncas = mc.ncas
print('ncore = ', ncore, ' ncas = ', ncas)
******** <class 'pyscf.mcscf.addons._state_average_mcscf_solver.<locals>.StateAverageMCSCF'> ********
CAS (7e+2e, 7o), ncore = 81, nvir = 76
max_cycle_macro = 50
max_cycle_micro = 4
conv_tol = 1e-07
conv_tol_grad = None
orbital rotation max_stepsize = 0.02
orbital rotation threshold for CI restart = 0.01
augmented hessian ah_max_cycle = 30
augmented hessian ah_conv_tol = 1e-12
augmented hessian ah_linear dependence = 1e-14
augmented hessian ah_level shift = 1e-08
augmented hessian ah_start_tol = 2.5
augmented hessian ah_start_cycle = 3
augmented hessian ah_grad_trust_region = 3
kf_trust_region = 3
kf_interval = 4
ci_response_space = 4
ci_grad_trust_region = 3
with_dep4 0
natorb = False
canonicalization = True
sorting_mo_energy = False
ao2mo_level = 2
chkfile = /content/tmpryjxvk8l
max_memory 4000 MB (current use 911 MB)
internal_rotation = False
******** Block flags ********
executable = /usr/local/bin/block2main
BLOCKEXE_COMPRESS_NEVPT= /path/to/serially/compiled/Block/block.spin_adapted
Block version = 2.0
mpiprefix =
scratchDirectory = /content/tmp
integralFile = /content/tmp/FCIDUMP
configFile = /content/tmp/dmrg.conf
outputFile = /content/tmp/dmrg.out
maxIter = 38
scheduleSweeps = [0, 4, 8, 12, 14, 16, 18, 20, 22, 24, 26]
scheduleMaxMs = [200, 400, 800, 1500, 1500, 1500, 1500, 1500, 1500, 1500, 1500]
scheduleTols = [0.0001, 0.0001, 0.0001, 0.0001, 1e-05, 1.0000000000000002e-06, 1.0000000000000002e-07, 1.0000000000000002e-08, 1.0000000000000003e-09, 1.0000000000000003e-10, 1.0000000000000001e-11]
scheduleNoises = [0.0001, 0.0001, 0.0001, 0.0001, 1e-05, 1.0000000000000002e-06, 1.0000000000000002e-07, 1.0000000000000002e-08, 1.0000000000000003e-09, 1.0000000000000003e-10, 0.0]
twodot_to_onedot = 30
tol = 1e-10
maxM = 1500
dmrg switch tol = 0.001
wfnsym = 1
fullrestart = False
num_thrds = 4
memory = 4
State-average over 21 states with weights [0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616, 0.047619047619047616]
CASCI E = -14918.4288385784 S^2 = 8.7500000
Set conv_tol_grad to 0.000316228
macro iter 1 ( 21 JK 4 micro), CASSCF E = -14918.8905225755 dE = -4.61683997e-01 S^2 = 8.7500000
|grad[o]|= 1.7 |ddm|=4.63e-15 |maxRot[o]|=0.0733
macro iter 2 ( 21 JK 4 micro), CASSCF E = -14918.8907530630 dE = -2.30487482e-04 S^2 = 8.7500000
|grad[o]|=0.0365 |ddm|=5.48e-15 |maxRot[o]|=0.00358
macro iter 3 ( 6 JK 1 micro), CASSCF E = -14918.8907530657 dE = -2.73212208e-09 S^2 = 8.7500000
|grad[o]|=0.000314 |ddm|=3.32e-14 |maxRot[o]|=5.87e-06
1-step CASSCF converged in 3 macro ( 48 JK 9 micro) steps
CASSCF canonicalization
Density matrix diagonal elements [1.28571429 1.28571429 1.28571429 1.28571429 1.28571429 1.28571429
1.28571429]
CASSCF energy = -14918.8907530657
CASCI E = -14918.8907530657 E(CI) = -45.4381192621731 S^2 = 8.7500000
CASCI state-averaged energy = -14918.8907530658
CASCI energy for each state
State 0 weight 0.047619 E = -14918.9254735699 S^2 = 8.7500000
State 1 weight 0.047619 E = -14918.9254735631 S^2 = 8.7500000
State 2 weight 0.047619 E = -14918.9254735574 S^2 = 8.7500000
State 3 weight 0.047619 E = -14918.9247583778 S^2 = 8.7500000
State 4 weight 0.047619 E = -14918.9247583706 S^2 = 8.7500000
State 5 weight 0.047619 E = -14918.9247583638 S^2 = 8.7500000
State 6 weight 0.047619 E = -14918.9243548149 S^2 = 8.7500000
State 7 weight 0.047619 E = -14918.9243547955 S^2 = 8.7500000
State 8 weight 0.047619 E = -14918.9241469348 S^2 = 8.7500000
State 9 weight 0.047619 E = -14918.9241469319 S^2 = 8.7500000
State 10 weight 0.047619 E = -14918.9241469158 S^2 = 8.7500000
State 11 weight 0.047619 E = -14918.891088414 S^2 = 8.7500000
State 12 weight 0.047619 E = -14918.8910883948 S^2 = 8.7500000
State 13 weight 0.047619 E = -14918.8910883749 S^2 = 8.7500000
State 14 weight 0.047619 E = -14918.890571941 S^2 = 8.7500000
State 15 weight 0.047619 E = -14918.8905719226 S^2 = 8.7500000
State 16 weight 0.047619 E = -14918.8905719121 S^2 = 8.7500000
State 17 weight 0.047619 E = -14918.8902125684 S^2 = 8.7500000
State 18 weight 0.047619 E = -14918.7662582457 S^2 = 8.7500000
State 19 weight 0.047619 E = -14918.7662582269 S^2 = 8.7500000
State 20 weight 0.047619 E = -14918.7662581846 S^2 = 8.7500000
ncore = 81 ncas = 7
1-Step SOC-DMRG
Now we do 1-step CASCI-DMRG within the (9e, 7o) active space with the SOC effect considered using SOMF approximation.
[5]:
ncas, n_elec, spin, ecore, h1e, g2e, orb_sym = itgsoc.get_rhf_somf_integrals(
mf, ncore, ncas, pg_symm=False, dmao=dmao, amfi=True, x2c1e=False, x2c2e=False
)
driver = DMRGDriver(scratch="./tmp", symm_type=SymmetryTypes.SGFCPX, stack_mem=4 << 30, n_threads=4)
idx = driver.orbital_reordering(np.abs(h1e), np.abs(g2e))
print('reordering = ', idx)
h1e = h1e[idx][:, idx]
g2e = g2e[idx][:, idx][:, :, idx][:, :, :, idx]
driver.initialize_system(n_sites=ncas, n_elec=n_elec, spin=0, orb_sym=orb_sym)
h1e[np.abs(h1e) < 1e-10] = 0
g2e[np.abs(g2e) < 1e-10] = 0
mpo = driver.get_qc_mpo(h1e, g2e, ecore=ecore)
ket = driver.get_random_mps(tag="KET", bond_dim=250, nroots=16)
bond_dims = [500] * 5 + [1000] * 5 + [1500] * 5
noises = [1e-4] * 5 + [1e-5] * 5 + [1e-6] * 5 + [0]
thrds = [1e-5] * 5 + [1e-5] * 5 + [1e-7] * 5 + [1E-8]
energies = driver.dmrg(mpo, ket, n_sweeps=20, bond_dims=bond_dims, noises=noises,
thrds=thrds, iprint=1, dav_max_iter=400, cutoff=1E-24)
au2cm = 219474.63111558527
au2ev = 27.21139
e0 = energies[0]
ener_cm = []
for ix, ex in enumerate(energies):
ener_cm.append((ex - e0) * au2cm)
print("%5d %20.10f Ha %15.6f eV %10.4f cm-1" % (ix, ex, (ex - e0) * au2ev, (ex - e0) * au2cm))
reordering = [ 5 13 11 1 9 3 7 6 2 8 0 10 12 4]
integral symmetrize error = 0.0
integral cutoff error = 0.0
mpo terms = 4139
Build MPO | Nsites = 14 | Nterms = 4139 | Algorithm = FastBIP | Cutoff = 1.00e-20
Site = 0 / 14 .. Mmpo = 9 DW = 0.00e+00 NNZ = 9 SPT = 0.0000 Tmvc = 0.001 T = 0.007
Site = 1 / 14 .. Mmpo = 26 DW = 0.00e+00 NNZ = 51 SPT = 0.7821 Tmvc = 0.001 T = 0.006
Site = 2 / 14 .. Mmpo = 37 DW = 0.00e+00 NNZ = 103 SPT = 0.8929 Tmvc = 0.001 T = 0.008
Site = 3 / 14 .. Mmpo = 44 DW = 0.00e+00 NNZ = 243 SPT = 0.8507 Tmvc = 0.001 T = 0.007
Site = 4 / 14 .. Mmpo = 47 DW = 0.00e+00 NNZ = 173 SPT = 0.9163 Tmvc = 0.001 T = 0.007
Site = 5 / 14 .. Mmpo = 54 DW = 0.00e+00 NNZ = 151 SPT = 0.9405 Tmvc = 0.001 T = 0.007
Site = 6 / 14 .. Mmpo = 65 DW = 0.00e+00 NNZ = 103 SPT = 0.9707 Tmvc = 0.001 T = 0.016
Site = 7 / 14 .. Mmpo = 54 DW = 0.00e+00 NNZ = 2522 SPT = 0.2815 Tmvc = 0.001 T = 0.023
Site = 8 / 14 .. Mmpo = 47 DW = 0.00e+00 NNZ = 154 SPT = 0.9393 Tmvc = 0.000 T = 0.005
Site = 9 / 14 .. Mmpo = 44 DW = 0.00e+00 NNZ = 178 SPT = 0.9139 Tmvc = 0.000 T = 0.004
Site = 10 / 14 .. Mmpo = 37 DW = 0.00e+00 NNZ = 250 SPT = 0.8464 Tmvc = 0.000 T = 0.003
Site = 11 / 14 .. Mmpo = 26 DW = 0.00e+00 NNZ = 112 SPT = 0.8836 Tmvc = 0.000 T = 0.006
Site = 12 / 14 .. Mmpo = 9 DW = 0.00e+00 NNZ = 64 SPT = 0.7265 Tmvc = 0.000 T = 0.003
Site = 13 / 14 .. Mmpo = 1 DW = 0.00e+00 NNZ = 9 SPT = 0.0000 Tmvc = 0.000 T = 0.002
Ttotal = 0.104 Tmvc-total = 0.010 MPO bond dimension = 65 MaxDW = 0.00e+00
NNZ = 4122 SIZE = 21898 SPT = 0.8118
Rank = 0 Ttotal = 0.161 MPO method = FastBipartite bond dimension = 65 NNZ = 4122 SIZE = 21898 SPT = 0.8118
Sweep = 0 | Direction = forward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05
Time elapsed = 9.125 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DW = 1.19e-21
Sweep = 1 | Direction = backward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05
Time elapsed = 13.200 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 1.99e-13 | DW = 1.85e-21
Sweep = 2 | Direction = forward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05
Time elapsed = 17.348 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.82e-14 | DW = 1.23e-21
Sweep = 3 | Direction = backward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05
Time elapsed = 22.978 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.11e-15 | DW = 1.63e-21
Sweep = 4 | Direction = forward | Bond dimension = 500 | Noise = 1.00e-04 | Dav threshold = 1.00e-05
Time elapsed = 27.088 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = -3.55e-14 | DW = 2.26e-21
Sweep = 5 | Direction = backward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05
Time elapsed = 31.333 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 0.00e+00 | DW = 8.46e-24
Sweep = 6 | Direction = forward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05
Time elapsed = 37.183 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 2.13e-14 | DW = 1.21e-23
Sweep = 7 | Direction = backward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05
Time elapsed = 41.357 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = -2.84e-14 | DW = 7.85e-24
Sweep = 8 | Direction = forward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05
Time elapsed = 45.562 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.11e-15 | DW = 1.59e-23
Sweep = 9 | Direction = backward | Bond dimension = 1000 | Noise = 1.00e-05 | Dav threshold = 1.00e-05
Time elapsed = 51.314 | E[ 16] = -14918.9542835604 -14918.9542422643 -14918.9541715016 -14918.9541203618 -14918.9539513808 -14918.9538646833 -14918.9536668910 -14918.9535939114 -14918.9535317178 -14918.9534750957 -14918.9534488166 -14918.9533890762 -14918.9533552697 -14918.9379111868 -14918.9378379441 -14918.9376703868 | DE = 7.11e-15 | DW = 1.14e-23
Sweep = 10 | Direction = forward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07
Time elapsed = 60.111 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = -1.58e-02 | DW = 1.28e-23
Sweep = 11 | Direction = backward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07
Time elapsed = 65.816 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = -7.11e-15 | DW = 7.59e-24
Sweep = 12 | Direction = forward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07
Time elapsed = 69.943 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = 7.11e-15 | DW = 1.22e-23
Sweep = 13 | Direction = backward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07
Time elapsed = 74.265 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = -7.11e-15 | DW = 7.32e-24
Sweep = 14 | Direction = forward | Bond dimension = 1500 | Noise = 1.00e-06 | Dav threshold = 1.00e-07
Time elapsed = 79.784 | E[ 16] = -14918.9543415921 -14918.9543413136 -14918.9542607917 -14918.9542606937 -14918.9542606291 -14918.9542604100 -14918.9539727528 -14918.9539724846 -14918.9535923209 -14918.9535922145 -14918.9535921710 -14918.9535919583 -14918.9534292711 -14918.9534291702 -14918.9534289740 -14918.9534288629 | DE = 0.00e+00 | DW = 1.33e-23
Sweep = 15 | Direction = backward | Bond dimension = 1500 | Noise = 0.00e+00 | Dav threshold = 1.00e-08
Time elapsed = 83.718 | E[ 16] = -14918.9543418220 -14918.9543417819 -14918.9542610635 -14918.9542610615 -14918.9542610409 -14918.9542610257 -14918.9539731921 -14918.9539731834 -14918.9535927283 -14918.9535926953 -14918.9535926795 -14918.9535926594 -14918.9534297026 -14918.9534296962 -14918.9534296756 -14918.9534296597 | DE = -7.97e-07 | DW = 7.14e-25
Sweep = 16 | Direction = forward | Bond dimension = 1500 | Noise = 0.00e+00 | Dav threshold = 1.00e-09
Time elapsed = 87.875 | E[ 16] = -14918.9543418595 -14918.9543418558 -14918.9542611149 -14918.9542611131 -14918.9542611062 -14918.9542611038 -14918.9539732438 -14918.9539732424 -14918.9535927726 -14918.9535927707 -14918.9535927596 -14918.9535927572 -14918.9534297875 -14918.9534297860 -14918.9534297683 -14918.9534297667 | DE = -1.07e-07 | DW = 1.19e-24
Sweep = 17 | Direction = backward | Bond dimension = 1500 | Noise = 0.00e+00 | Dav threshold = 1.00e-09
Time elapsed = 92.162 | E[ 16] = -14918.9543418595 -14918.9543418558 -14918.9542611149 -14918.9542611131 -14918.9542611062 -14918.9542611038 -14918.9539732438 -14918.9539732424 -14918.9535927726 -14918.9535927707 -14918.9535927596 -14918.9535927572 -14918.9534297875 -14918.9534297860 -14918.9534297683 -14918.9534297667 | DE = 4.97e-14 | DW = 5.28e-26
0 -14918.9543418595 Ha 0.000000 eV 0.0000 cm-1
1 -14918.9543418558 Ha 0.000000 eV 0.0008 cm-1
2 -14918.9542611149 Ha 0.002197 eV 17.7214 cm-1
3 -14918.9542611131 Ha 0.002197 eV 17.7218 cm-1
4 -14918.9542611062 Ha 0.002197 eV 17.7233 cm-1
5 -14918.9542611038 Ha 0.002197 eV 17.7238 cm-1
6 -14918.9539732438 Ha 0.010031 eV 80.9018 cm-1
7 -14918.9539732424 Ha 0.010031 eV 80.9021 cm-1
8 -14918.9535927726 Ha 0.020384 eV 164.4056 cm-1
9 -14918.9535927707 Ha 0.020384 eV 164.4060 cm-1
10 -14918.9535927596 Ha 0.020384 eV 164.4084 cm-1
11 -14918.9535927572 Ha 0.020384 eV 164.4089 cm-1
12 -14918.9534297875 Ha 0.024819 eV 200.1767 cm-1
13 -14918.9534297860 Ha 0.024819 eV 200.1770 cm-1
14 -14918.9534297683 Ha 0.024819 eV 200.1809 cm-1
15 -14918.9534297667 Ha 0.024819 eV 200.1812 cm-1
Plot the results
In the following we plot the results. The experiment and ref data are from Table S10 of the second reference listed above. The difference between the experiment data and the CASSCF data is mainly from the missing dynamic correlation. The difference between ref and DMRG-SOC is mainly from the basis set and different method used.
[6]:
import matplotlib.pyplot as plt
import numpy as np
ener_exp = [0, 31, 31, 177, 331, 331, 399, 399]
ener_ref = [0, 19.2, 19.2, 87.2, 179.9, 179.9, 218.9, 218.9]
ener = [round((i + j ) / 2, 1) for i, j in zip(ener_cm[::2], ener_cm[1::2])]
for i in range(len(ener_exp)):
plt.text(2.1, ener_exp[i], "$\\times%d$" % ener_exp.count(ener_exp[i]), verticalalignment='center', fontsize=10)
plt.plot([1, 2], [ener_exp[i]] * 2, '-', linewidth=2, color="#B1740F", alpha=0.67)
plt.text(4.1, ener_ref[i], "$\\times%d$" % ener_ref.count(ener_ref[i]), verticalalignment='center', fontsize=10)
plt.plot([3, 4], [ener_ref[i]] * 2, '-', linewidth=2, color="#296EB4", alpha=0.67)
plt.text(6.1, ener[i], "$\\times%d$" % ener.count(ener[i]), verticalalignment='center', fontsize=10)
plt.plot([5, 6], [ener[i]] * 2, '-', linewidth=2, color="#04724D", alpha=0.67)
plt.xlim((0.5, 7))
plt.xticks([1.5, 3.5, 5.5], ["experiment", "ref", "DMRG-SOC"])
plt.ylabel("Excitation energy ($\\mathrm{cm^{-1}}$)")
plt.gcf().set_dpi(150)
plt.show()
