Niobium Basis-Sets:


Nb_986-31(631d)G_dallolio_1996

41 8
0 0 9 2.0 1.0
 2666709.75      0.00005
  429735.71875   0.000345
   93967.929688  0.00212
   22981.867188  0.0112
    6411.188477  0.0473
    2022.579468  0.1567
     714.216614  0.3524
     278.302277  0.4239
     113.716339  0.1628
0 1 7 8.0 1.0
    7857.124512 -0.000371  0.000988
    1804.862183 -0.00683   0.00925
     541.891357 -0.0584    0.0562
     187.361191 -0.1478    0.2187
      72.690407  0.211     0.456
      31.476942  0.683     0.4026
      14.315975  0.286     0.1163
0 1 6 8.0 1.0
     176.473798  0.00447  -0.0138
      62.499211 -0.0381   -0.0758
      25.951604 -0.3381    0.0806
      10.804725  0.1519    0.9849
       4.784552  0.9904    1.2476
       2.138654  0.2902    0.3375
0 3 6 10.0 1.0
     291.843   0.00708 
      86.2962  0.0538 
      31.57    0.2058 
      12.6275  0.4161 
       5.1757  0.4242 
       2.0867  0.1449 
0 1 3 8.0 1.0
       4.116  -2.2965   -0.1026 
       1.8463 -0.0926    0.5292 
       0.8188  6.6525    1.2632 
0 1 1 1.0 1.0
       0.3417  1.0       1.0 
0 3 3 4.0 1.0
       2.9124  0.0872 
       1.0827  0.3319 
       0.4125  0.4294 
0 3 1 0.0 1.0
       0.2308  1.0 

S. Dall'Olio, Laurea Thesis (pag. 107) (1996).


Nb_SC_HAYWSC-31(31d)G_dallolio_1996

241 4
HAYWSC
0 1 3 8. 1.
       3.5654        0.2637      -0.2001 
       2.7049       -0.7566       0.123 
       0.7705        1.1452       1.3226 
0 1 1 1. 1.
       0.2328        1.           1.  
0 3 3 4. 1.
      21.3176       -0.0138
       1.2386        2.8724
       0.4222        4.3807
0 3 1 0. 1.
       0.206         1.

S. Dall'Olio, R. Dovesi, R. Resta, 
``Spontaneous polarization as a Berry phase of the Hartree-Fock wavefunction: The case of KNbO$_3$'',
Phys. Rev. B 56, 10105-10114 (1997).


Nb_SC_HAYWSC-31(31d)G_baranek_2013

Several basis sets have been developed by Philippe Baranek for Nb in KNbO3, LiNbO3, NaNbO3, RbNbO3. They are grouped in a separate page: Nb_SC_HAYWSC-31(31d)G_baranek_2013

G. Sophia, P. Baranek, C. Sarrazin, M. Rerat, R. Dovesi "Systematic influence of atomic substitution on the phase diagram of ABO3 ferroelectric perovskites" (2014)


Nb_POB_DZVP_2018

241 8
INPUT
13. 0 2 4 4 2 0
  9.376578 165.156736 0
  4.043572  21.823951 0
  8.363609  37.249284 0
  8.166898  74.507389 0
  3.693075   5.439486 0
  3.551047  10.913252 0
  6.689108  15.214549 0
  6.537193  22.833508 0
  2.551118   3.000052 0
  2.567896   4.553734 0
  5.568285  -6.281354 0
  5.671372  -8.755644 0
0 0 3 2 1.0
  6.56630100000     -0.949179078660
  4.58643800000      1.573637288300
  3.75377000000      0.363804229810
0 0 1 2 1.0
  1.52994441000      1.000000000000
0 0 1 0 1.0
  0.49982914000      1.000000000000
0 2 4 6 1.0
  3.07006300000     -0.510251158810
  2.23796400000      0.535705980170
  0.80801969671      0.631022163510
  0.35783343432      0.302059089420
0 2 1 0 1.0
  0.15000066000      1.000000000000
0 3 4 3 1.0
  4.61709758670     -0.013574476955
  1.56634384800      0.203743104960
  0.66952425826      0.429974531050
  0.27140946867      0.417997548480
0 3 1 0 1.0
  0.16440937000      1.000000000000
0 4 1 0 1.0
  0.52270000000      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


Nb_POB_TZVP_2018

241 11
INPUT
13. 0 2 4 4 2 0
  9.376578 165.156736 0  
  4.043572  21.823951 0
  8.363609  37.249284 0
  8.166898  74.507389 0
  3.693075   5.439486 0
  3.551047  10.913252 0
  6.689108  15.214549 0
  6.537193  22.833508 0
  2.551118   3.000052 0
  2.567896   4.553734 0
  5.568285  -6.281354 0
  5.671372  -8.755644 0
0 0 2 2 1.0
  12.0000000000     -0.202195075300
  10.5000000000      0.336401059390
0 0 1 2 1.0
  3.96045430000      1.000000000000
0 0 1 0 1.0
  0.80052260000      1.000000000000
0 0 1 0 1.0
  0.40265875000      1.000000000000
0 2 4 6 1.0
  9.20562856460      0.043347689874
  4.86796321250     -0.213024792330
  1.24421557920      0.481021271360
  0.60390590312      0.539178589600
0 2 1 0 1.0
  0.67967676000      1.000000000000
0 2 1 0 1.0
  0.28628779000      1.000000000000
0 3 3 3 1.0
  4.61709758670     -0.013574476955
  1.56634384800      0.203743104960
  0.66952425826      0.429974531050
0 3 1 0 1.0
  0.67140946867      1.000000000000
0 3 1 0 1.0
  0.35054426592      1.000000000000
0 4 1 0 1.0
  0.52270000000      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