VANADIUM BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: vanadium Author: N.M. Harrison, V.R.Saunders When: 1992, modified June 1993 Comments: Basis for isolated V2+ ion Use: VO VO2 VMg3O4 (valence modifications reported below) - Ref. 1 V2O3 - Ref.2 Refs: (1) WC Mackrodt et al., Phil Mag A 68, 653 (1993) - VO (2) M Catti et al, PRB 55 p.16122 (1997) 23 7 0 0 8 2.0 1.0 246297.0 0.000228 35328.3 0.001929 7524.86 0.0111 1969.96 0.0500 594.016 0.1699 205.385 0.3687 80.1571 0.4038 33.218 0.1440 0 1 6 8.0 1.0 611.206 -0.0058 0.0086 146.715 -0.0675 0.0607 48.724 -0.1278 0.2123 19.2296 0.2508 0.3966 8.1086 0.6301 0.4076 2.8353 0.2781 0.217 0 1 4 8.0 1.0 31.5966 0.0175 -0.0274 12.7943 -0.2515 -0.0928 5.1332 -0.9153 0.2146 2.2534 0.9818 1.5909 0 1 1 0.0 1.0 0.9655 1.0 1.0 0 1 1 0.0 1.0 0.4096 1.0 1.0 0 3 3 3.0 1.0 16.79 0.05975 4.372 0.26822 1.326 0.51315 0 3 1 0.0 1.0 0.3838 0.45636 modifications for VMg3O4: Outer sp 0.973 and 0.3849 d4 0 3 4 3.0 1.0 15.3252 0.0931 4.0011 0.3900 1.2089 0.6859 0.3519 0.5855 VO (ferromagnetic) d41 Outer sp 0.9555 and 0.3812 d41 0 3 4 3.0 1.0 17.532 0.0688 4.7623 0.2941 1.576 0.5441 0.5767 0.5132 0 3 1 0.0 1.0 0.1962 1.0 VO (ferromagnetic) d31 sp 0.8985, 0.3729 d31 0 3 3 3.0 1.0 11.36 0.0813 2.996 0.2863 0.9235 0.4107 0 3 1 0.0 1.0 0.2907 1.0 VO2 (ferromagnetic) d31 sp (outer only opt) 0.3752