SULPHUR BASIS SETS FOR THE CRYSTAL PROGRAM ========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: sulphur "86-311G(*)" Author: unknown When: unknown Comments: Good for S2- cases Use: Li2S (can add d shell: 0.383) - Ref. 1,3 Na2S (can add d shell: 0.433) - Ref. 1 MgS (4sp 5sp 0.27468 0.105 d 0.4) - Ref. 2 Refs: (1) A. Lichanot et al. Phys.Stat.Sol b) 177, 157 (1993) (2) A. Lichanot et al. Sol. State. Commun. 90, 189 (1994) (3) P. Azavant et al. Acta Cryst. A 49, 91 (1993) 16 5 0 0 8 2.0 1.0 109211.0 0.0002520 16235.206 0.0019934 3573.0286 0.0111177 943.23811 0.0498945 287.26179 0.1661455 99.914226 0.3627018 38.602137 0.4108787 15.531224 0.1457875 0 1 6 8.0 1.0 281.22171 -0.0057780 0.0081427 67.106575 -0.0665855 0.0565570 21.794135 -0.1203552 0.2039582 8.2097646 0.2741310 0.3973328 3.4178289 0.6463829 0.3946313 1.5452225 0.2925792 0.1544345 0 1 3 8.0 1.0 4.3752432 -0.1750000 -0.0613439 1.8096201 -0.5938952 0.1272251 0.6833985 0.8298996 1.2215893 0 1 1 0.0 1.0 0.2413 1.0 1.0 0 1 1 0.0 1.0 0.0845 1.0 1.0 Title: sulphur [DURAND pp] Author: unknown When: unknown Use: Li2S surfaces - used to reduce cost for multi-slab calculations. Ref: T. Ouazzani et al., J. Phys. Chem. Solids 54, 1603 (1993) 216 3 DURAND 0 1 3 6.0 1.0 2.827768 -0.354607 -0.056186 2.093537 0.688656 0.0456255 0.491587 -0.656475 0.537546 0 1 1 0.0 1.0 0.13 1.0 1.0 0 3 1 0.0 1.0 0.21 1.0