Nickel Basis-Sets:

Ni_86-411(41d)G_towler_1992

28 7 
0 0 8 2.0 1.0
 367916.0 0.000227 
 52493.9 0.001929 
 11175.8 0.0111 
 2925.4 0.05 
 882.875 0.1703 
 305.538 0.369 
 119.551 0.4035 
 49.9247 0.1426 
0 1 6 8.0 1.0
 924.525 -0.0052 0.0086 
 223.044 -0.0679 0.0609 
 74.4211 -0.1319 0.2135 
 29.6211 0.2576 0.3944 
 12.4721 0.6357 0.3973 
 4.2461 0.2838 0.2586 
0 1 4 8.0 1.0
 56.6581 0.0124 -0.018 
 21.2063 -0.2218 -0.08 
 8.4914 -0.8713 0.2089 
 3.6152 1.0285 1.255 
0 1 1 0.0 1.0
 1.5145 1.0 1.0 
0 1 1 0.0 1.0
 0.6144 1.0 1.0 
0 3 4 8.0 1.0 
 41.0800 0.0405 
 11.4130 0.2022 
 3.8561 0.4338 
 1.3302 0.4897 
0 3 1 0.0 1.0
 0.411 1.0 

M.D. Towler, N.L. Allan, N.M. Harrison, V.R. Saunders, W.C. Mackrodt and
E. Apra', 
``An ab initio Hartree-Fock study of MnO and NiO'',
Phys. Rev. B 50, 5041-5054 (1994).

Ni_HAYWLC-321(41d)G_dovesi_1996 
228 5
HAYWSC
0 1 3 8.0 1.0
 25.401 0.0031 -0.0404 
 7.1957 -0.5347 -0.0787 
 3.8121 0.4243 0.4816 
0 1 1 0.0 1.0
 1.4623 1.0 1.0 
0 1 1 0.0 1.0
 0.5852 1.0 1.0 
0 3 4 8.0 1.0 
 45.3611 0.03088 
 12.5793 0.16592 
 4.1474 0.39392 
 1.3719 0.47060 
0 3 1 0.0 1.0 
 0.4274 1.0 1.0 

F. Freyria Fava, Laurea Thesis, (page 43) Turin (1995).




Ni_pob_TZVP_2012


28 14
0 0 8 2.0 1.0
351535.72935 0.00022529386884
52695.809283 0.00174686162230
11992.468293 0.00908499921360
3394.5776689 0.03694074844700
1105.3594585 0.12032819950000
397.14677769 0.28596715057000
154.27542974 0.40983020196000
61.018723780 0.21620642851000
0 0 4 2.0 1.0
384.45559739 -0.02465127926800
119.04879199 -0.11658505277000
19.137012223 0.54864126676000
8.1526718562 0.52640051122000
0 0 2 2.0 1.0
12.579408642 -0.22797884293000
2.0870866081 0.70703738215000
0 0 1 2.0 1.0
2.9480296700 1.00000000000000
0 0 1 0.0 1.0
0.87308901 1.00000000000000
0 0 1 0.0 1.0
0.16787354 1.00000000000000
0 2 6 6.0 1.0
1883.0907486 0.00237482584430
445.95155320 0.01928945717200
143.08430815 0.09071821150700
53.372920722 0.26181414117000
21.321919357 0.42309149832000
8.6643561994 0.24641686015000
0 2 3 6.0 1.0
34.144255211 -0.02967712916300
4.7122455921 0.55616824096000
1.8709231845 0.96357766460000
0 2 1 0.0 1
1.0453650800 1.00000000000000
0 2 1 0.0 1.0
0.4276468400 1.00000000000000
0 3 4 8.0 1
74.591603465 0.01207745467200
21.590632752 0.07463726215400
7.6246142580 0.23236775502000
2.8632206762 0.39042651680000
0 3 1 0.0 1
1.0075942000 1.00000000000000
0 3 1 0.0 1
0.3167209900 1.00000000000000
0 4 1 0.0 1.0
2.1740000000 1.00000000000000


M. F. Peintinger, D. Vilela Oliveira, and T. Bredow
"Consistent Gaussian Basis Sets of Triple-Zeta Valence with 
Polarization Quality for Solid-State Calculations",
Journal of Computational Chemistry 2012, DOI: 10.1002/jcc.23153