Zirconium Basis-Sets:


Zr_ECP_HAYWSC_311d31G_dovesi_1998

240 5
HAYWSC
0 1 3 8.0 1.0
   6.62584594738 -0.0617040763687 0.0566914796463
   2.22613406333 4.21091173519 0.913254941784
   1.69068878783 -2.58453877414 -1.20215188008
0 1 1 2.0 1.0
   0.690186377884 1. 1.
0 1 1 0.0 1.0
   0.301305752899 1.0        1.0
0 3 3 2.0 1.0
   2.64298928812 -0.03700213994
   1.64642438925  0.237751926966
   0.615144892243 0.653019137111
0 3 1 0.0 1.0
   0.187449065122 1.0

Bredow T, Lerch M,
"Anion distribution in Zr2ON2",
Z. Anorg. Allg. Chem. 630, 2262-2266 (2004).


Zr_all_electron_dovesi_unpub
40 8
0 0 9 2. 1.
        3450660.8    0.000034          
        467601.94    0.000322          
        92314.514    0.0021            
        21992.52     0.0112            
        6082.9917    0.0475            
        1915.2715    0.157             
        676.43927    0.3524            
        263.00267    0.4238            
        106.89395    0.1593             
0 1 7 8. 1.
        7730.9357    -0.000356    0.000918   
        1743.6542    -0.00657     0.00895    
        515.55964    -0.0586      0.0557     
        176.18824    -0.1469      0.219      
        67.946738    0.2212       0.4536     
        29.173149    0.6893       0.397      
        13.001228    0.2629       0.1064      
0 1 6 8. 1.
        177.67018    0.00399    -0.0124      
        59.986876    -0.0365    -0.0757      
        24.185965    -0.3385    0.0838       
        9.9783433    0.1865     0.9961       
        4.3099261    0.9971     1.2441       
        1.7492066    0.2468     0.308         
0 1 3 8. 1.
        3.8653       -1.595     -0.1149  
        1.739        -0.364     0.514    
        0.7875       4.9455     1.3848    
0 3 6   10. 1.
        297.855      0.00597      
        87.4716      0.0474       
        31.5134      0.1925       
        12.3703      0.4114       
        4.9738       0.4381       
        1.957        0.1588        
0 1 1 2. 1.
      0.33848 1.0   1.0  
0 3 2 2. 1.
      2.6978  0.08308  
      0.9959  0.34899   
0 3 1 0. 1.
      0.413544  1.0 

Used in

L. Valenzano, B. Civalleri, S. Chavan, S. Bordiga, M. Nilsen, S. Jakobsen, K. P. Lillerud, C. Lamberti
Disclosing the complex structure of UiO-66 MOF: a synergic combination of experiment and theory
Chem. Mater. 23 (2011) 1700-1718
  


Zr_SC_HAYWSC-3111(32111df)G_baranek_2013_BaZrO3

240 8
HAYWSC
0 1 3 8.0 1.0
 5.45557203256 0.0334676036391 -0.114924124328
 2.4917264294 -0.671218102653 -0.61104097139
 1.86144536763 -0.161705949817 0.569684734567
0 1 1 2.0 1.0
 0.9348635781 1. 1.
0 1 1 0.0 1.0
 0.432885566235 1. 1.
0 1 1 0.0 1.0
 0.203826367839 1. 1.
0 3 2 2.0 1.0
 3.11175661477 -0.00863709769963
 1.26253056364 0.54712569606
0 3 1 0.0 1.0
 0.477342874986 1.
0 3 1 0.0 1.0
 0.2266728 1.
0 4 1 0. 1.
 0.463313099189 1.

Developed for BaZrO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084


Zr_SC_HAYWSC-3111(32111df)G_baranek_2013_PbZrO3

240 8
HAYWSC
0 1 3 8.0 1.0
 5.45557203256 0.0334676036391 -0.114924124328
 2.4917264294 -0.671218102653 -0.61104097139
 1.86144536763 -0.161705949817 0.569684734567
0 1 1 2.0 1.0
 0.929281203859 1. 1.
0 1 1 0.0 1.0
 0.422865951183 1. 1.
0 1 1 0.0 1.0
 0.178348459513 1. 1.
0 3 2 2.0 1.0
 3.11188227762 0.00091398799594
 1.25946128405 0.547301835221
0 3 1 0.0 1.0
 0.515486950404 1.
0 3 1 0.0 1.0
 0.245977098932 1.
0 4 1 0. 1.
 0.475258167381 1.

Developed for PbZrO3

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi
"First-principles study of the mechanisms of the pressure-induced
dielectric anomalies in ferroelectric perovskites"
Phase Transitions: A Multinational Journal, 2013 81 1069-1084


Zr_POB_DZVP_2018

240 8
INPUT
12. 0 2 4 4 2 0
  8.636528 150.242994 0
  3.717639  18.780036 0
  7.626728  33.192791 0
  7.453207  66.389039 0
  3.358389   4.620726 0
  3.229738   9.260270 0
  5.938086  13.993383 0
  5.825544  20.995882 0
  2.205019   2.285166 0
  2.206292   3.441260 0
  4.800215  -5.239320 0
  4.798992  -6.987424 0
0 0 3 2 1.0
  5.87378900000      0.542555587140
  4.28727000000     -0.952413332440
  1.46413700000     -0.137039264110
0 0 1 2 1.0
  0.80283721000      0.885215843900
0 0 1 0 1.0
  0.31797437000      1.000000000000
0 2 4 6 1.0
  2.87422400000     -0.466240869180
  2.11990100000      0.458831338910
  0.78845821105      0.588539124750
  0.36332579847      0.358222322440
0 2 1 0 1.0
  0.15000001000      1.000000000000
0 3 4 2 1.0
  4.28986238780     -0.012212868080
  1.36155574980      0.196924235200
  0.56937550689      0.420578316590
  0.22674948677      0.427570279990
0 3 1 0 1.0
  0.15000001000      1.000000000000
0 4 1 0 1.0
  0.39261000000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195


Zr_POB_TZVP_2018

240 11
INPUT
12. 0 2 4 4 2 0
  8.636528 150.242994 0
  3.717639  18.780036 0
  7.626728  33.192791 0
  7.453207  66.389039 0
  3.358389   4.620726 0
  3.229738   9.260270 0
  5.938086  13.993383 0
  5.825544  20.995882 0
  2.205019   2.285166 0
  2.206292   3.441260 0
  4.800215  -5.239320 0
  4.798992  -6.987424 0
0 0 2 2 1.0
  11.0000000000     -0.190755952570
  9.50000000000      0.338955887540
0 0 1 2 1.0
  5.15504020000      1.000000000000
0 0 1 0 1.0
  1.55493930000      1.000000000000
0 0 1 0 1.0
  0.62126150000      1.000000000000
0 2 4 6 1.0
  8.60663055430      0.040404260236
  4.44009799580     -0.211877452010
  1.12810269460      0.491642668910
  0.54346076310      0.573033706580
0 2 1 0 1.0
  0.49792620000      1.000000000000
0 2 1 0 1.0
  0.16451000000      1.000000000000
0 3 3 2 1.0
  4.55679577950     -0.009619056902
  1.29049397970      0.205699901550
  0.51646987222      0.418313818510
0 3 1 0 1.0
  0.32949280000      1.000000000000
0 3 1 0 1.0
  0.18034710000      1.000000000000
0 4 1 0 1.0
  0.39261000000      1.000000000000


J. Laun, D. V. Oliveira, T. Bredow J. Comput. Chem.  (2018), 
" Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations ", DOI: 10.1002/jcc.25195