Nickel Basis-Sets:
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 2.0 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).
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 2.0 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).
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
28 11 0 0 6 2 1 71074.803211 0.001426038673 10672.020941 0.010928236994 2428.1389007 0.054212626938 685.53595148 0.188747689020 223.10072863 0.383246169850 76.842014042 0.295506371440 0 0 3 2 1 148.71122016 -0.110144430590 17.459154987 0.645214269880 7.1625280665 0.447978381030 0 0 3 2 1 12.556137125 -0.226454032240 2.0735740488 0.723209592860 0.8538264060 0.448680264760 0 0 1 2 1 0.4174245700 1.000000000000 0 0 1 0 1 0.1404726200 1.000000000000 0 2 5 6 1 916.73608662 0.009343963561 216.06139913 0.069737374902 68.383914817 0.270734950120 24.593843952 0.530783015490 9.1392960204 0.344102294380 0 2 3 6 1 4.7193371746 0.340760820160 1.8161849234 0.565801696110 0.6784075072 0.236167173610 0 2 1 0 1 0.4119464100 1.000000000000 0 3 4 8 1 47.093832108 0.028982316948 13.146463975 0.154949959500 4.4170548925 0.376331151110 1.4771565078 0.473650960140 0 3 1 0 1 0.4238000700 1.000000000000 0 4 1 0 1 2.1740000000 1.000000000000 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013
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 1.8480296700 1.00000000000000 0 0 1 0.0 1.0 0.8773089010 1.00000000000000 0 0 1 0.0 1.0 0.1678735400 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 D. Vilela Oliveira, M. F. Peintinger, J. Laun, and T. Bredow "BSSE-correction scheme for consistent gaussian basis sets of double- and triple-zeta valence with polarization quality for solid-state calculations", Journal of Computational Chemistry 2019, 40, 2364–2376 DOI: 10.1002/jcc.26013