FLUORINE BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: fluorine Author: V.R. Saunders Comments: optimised in LiF (F-) Uses: LiF - Ref. 1 KF 3sp 4sp 0.437, 0.137 - Ref. 1 NaF 0.437, 0.157 - Ref. 1 MgF2 0.45 0.205 - Ref. 2 CO adsorption on LiF surface 0.45 0.17 - Ref. 3 CaF2 0.45 0.18 - Ref. 4 FeF2 0.45 0.194 d 0.30 - Ref. 5 KCuF3 0.44 0.179 - Ref. 6 KNiF3 0.44 0.179 - Ref. 7 K2NiF4 0.44 0.179 - Ref. 8 Refs: (1) M Prencipe et al. PRB 51 p.3391 (1995) (2) M Catti et al. PRB 44 p.3509 (1991) (3) M Causa et al. Surf Sci 280 p.1 (1993) (4) M Catti et al. J Phys: Cond Mat 3 p.4151 (1991) (5) G Valerio et al. PRB 52 p.2422 (1995) (6) MD Towler et al. PRB 52 p.5375 (1995) (7) Electronic and magnetic structure of KNiF3 perovskite, JM Ricart et al. PRB 52 p.2381 (1995) (8) R Dovesi et al. J Phys:Cond Mat 7 p.1 (1995) 9 4 0 0 7 2.0 1.0 13770.0 0.000877 1590.0 0.00915 326.5 0.0486 91.66 0.1691 30.46 0.3708 11.50 0.41649 4.76 0.1306 0 1 3 8.0 1.0 19.000 -0.1094 0.1244 4.530 -0.1289 0.5323 1.387 1.0 1.0 0 1 1 0.0 1.0 0.437 1.0 1.0 0 1 1 0.0 1.0 0.147 1.0 1.0