NICKEL BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Nickel basis set Author: M.D. Towler When: 1992 Comment: optimised in NiO[F] (Ni +2) Use: NiO (a=4.2595, E=-1581.807350284, d-pop=8.08) - Ref. 1, 5 KNiF3 - Ref. 2,9 K2NiF4 - Ref. 3 NiF2 - Ref. 4 NiO/MgO - Ref. 6, 7 Li-doped NiO - Ref. 8 Refs: (1) Ab initio study of MnO and NiO, M.D. Towler et al. Phys. Rev. B, 50, 5041 (1994). (2) Electronic and magnetic structure of KNiF3 perovskite, J.M Ricart et al., Phys. Rev. B, 52, 2381 (1995) (3) R. Dovesi et al., J. Phys.:Cond. Matter 7, 1 (1995) (4) R. Dovesi, F. Freyria-Fava, M.D. Towler, unpublished work (5) W.C. Mackrodt et al., Phil. Mag. A 68, 653 (1993) (6) K.D. Heath et al., J. Mater. Chem. 4, 825 (1994) (7) M.D. Towler et al., J. Phys.:Cond. Matter, 7, 6231 (1995) (8) W.C. Mackrodt et al., Chem. Phys. Lett. 250, p.66 (1996) (9) R Dovesi, F Freyria Fava, C Roetti, VR Saunders Faraday discussions 106, p.173 (1997) 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 Title: Ni [Hay-Wadt small core pp] Author: F Freyria Fava, R Dovesi When: 1996 Comments: Ref: F Freyria Fava, Ph.D. thesis, Univ. of Torino (1996) 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