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)
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. 39 (2018) 1285-1290 " 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
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. 39 (2018) 1285-1290 " 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
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 3.97281720000 1.000000000000 0 0 1 0 1.0 0.78973709000 1.000000000000 0 0 1 0 1.0 0.32754617000 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 1.05781677000 1.000000000000 0 2 1 0 1.0 0.27033618000 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 0.43085068000 1.000000000000 0 3 1 0 1.0 0.21829131000 1.000000000000 0 4 1 0 1.0 0.52270000000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839
241 11 STUTSC 0 0 2 2 1.0 12.0000000000 -0.202195075300 10.5000000000 0.336401059390 0 0 1 2 1.0 3.97281720000 1.000000000000 0 0 1 0 1.0 0.78973709000 1.000000000000 0 0 1 0 1.0 0.32754617000 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 1.05781677000 1.000000000000 0 2 1 0 1.0 0.27033618000 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 0.43085068000 1.000000000000 0 3 1 0 1.0 0.21829131000 1.000000000000 0 4 1 0 1.0 0.52270000000 1.000000000000 J. Laun, T. Bredow J. Comput. Chem. (2022), 43:839-846 "BSSE-corrected consistent Gaussian basis sets of triple-zeta valence with polarization quality of the fifth period for solid-state calculation", DOI: 10.1002/jcc.26839 Desmarais, J. K., Flament, J. P., Erba, A. (2020). Spin-orbit coupling in periodic systems with broken time-reversal symmetry: Formal and computational aspects. Physical Review B, 101(23), 235142. Note: To be used with CRYSTAL23