POTASSIUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================ TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: potassium Author: unknown When: unknown Comments: optimized in KCl (K +1) extra d-shell in K2O essential for accurate C44 elastic constant Use: KCl (can add single d function at 0.39)- Ref. 2, 3 K2O (extra d shell - see below) - Ref. 4 KCuF3 - Ref. 1 KNiF3 - Ref. 5,7 K2NiF4 - Ref. 6 KMnF3 - Ref. 7 KCoF3 - Ref. 7 KFeF3 - Ref. 7 Refs: (1) Magnetic interactions and the cooperative Jahn-Teller effect in KCuF3, MD Towler R Dovesi VR Saunders PRB 52 p.5375 (1995) (2) M Prencipe et al. PRB 51 p.3391 (1995) (3) R Dovesi et al. Phil Trans Roy Soc London A 341 p203 (1992) (4) R Dovesi et al. Chem. Phys. 156 p.11 (1991) (5) Electronic and magnetic structure of KNiF3 perovskite, JM Ricart et al. PRB 52 p.2381 (1995) (6) R Dovesi et al. J Phys: Cond Mat 7 p.1 (1995) (7) R Dovesi and FF Fava, Faraday Discussions, 106, p.173 (1997) 19 5 (or 6) 0 0 8 2.0 1.0 172500.0 0.000220 24320.0 0.00192 5140.0 0.01109 1343.9 0.04992 404.5 0.1702 139.4 0.3679 54.39 0.4036 22.71 0.1459 0 1 6 8.0 1.0 402.0 -0.00603 0.00841 93.5 -0.0805 0.0602 30.75 -0.1094 0.2117 11.92 0.258 0.3726 5.167 0.684 0.4022 1.582 0.399 0.186 0 1 5 8.0 1.0 17.35 -0.0074 -0.0321 7.55 -0.129 -0.062 2.939 -0.6834 0.1691 1.19 1.08 1.500 0.674 1.03 1.060 0 1 1 0.0 1.0 0.389 1.0 1.0 0 1 1 0.0 1.0 0.216 1.0 1.0 Extra d shell from reference 4 0 3 3 0.0 1.0 3.94 0.160 1.072 0.313 0.394 0.406