TITANIUM BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: titanium "86-411d4-1" TVAE** Author: N.M. Harrison When: 1995 Comment: Use: TiO2 Refs: Unpublished - used to study EFG in TiO2 22 7 0 0 8 2. 1. 225338.0 0.000228 32315.0 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8. 1. 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 4 8. 1. 24.4975 0.0175 -0.0207 11.4772 -0.2277 -0.0653 4.4653 -0.7946 0.1919 1.8904 1.0107 1.3778 0 1 1 0.0 1.0 0.8126 1.0 1.0 0 1 1 0.0 1.0 0.3297 1.0 1.0 0 3 4 0.0 0.972 16.2685 0.0675 4.3719 0.2934 1.464 0.5658 0.5485 0.545 0 3 1 0.0 1.0 0.260 1.0 Title: titanium "86-411d3" Author: M.D. Towler, N.M. Harrison When: 1992 Comment: optimized in TiO2 (Ti +2.8, dpop=0.95) Use: TiO2 Refs: An ab initio Hartree-Fock study of the electron-excess gap states in oxygen-deficient rutile TiO2 W.C. Mackrodt, E.A. Simson and N.M. Harrison Surface Science 384 p.192 (1997) 22 6 0 0 8 2.0 1.0 225338.0 0.000228 32315.0 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8.0 1.0 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 4 8.0 1.0 24.4975 0.0175 -0.0207 11.4772 -0.2277 -0.0653 4.4653 -0.7946 0.1919 1.8904 1.0107 1.3778 0 1 1 0.0 1.0 0.8099 1.0 1.0 0 1 1 0.0 1.0 0.3242 1.0 1.0 0 3 3 1.0 1.0 7.6781 0.1127 1.8117 0.3927 0.463 0.5206 Author: J. Muscat and N.M. Harrison When: 1995 Comment: TiO2 DVAE basis set Use: TiO2 22 5 0 0 8 2.0 1.0 225338.0 0.000228 32315.0 0.001929 6883.61 0.011100 1802.14 0.05 543.063 0.17010 187.549 0.369 73.2133 0.4033 30.3718 0.1445 0 1 6 8.0 1.0 554.042 -0.0059 0.0085 132.525 -0.0683 0.0603 43.6801 -0.1245 0.2124 17.2243 0.2532 0.3902 7.2248 0.6261 0.4097 2.4117 0.282 0.2181 0 1 5 8.0 1.0 24.4975 0.0226 -0.029 11.8781 -0.1892 -0.0442 3.8634 -0.7538 0.2006 1.8815 1.0579 1.367 0.8152 0.8988 1.2907 0 1 1 0.0 1.0 0.5984 1.0 1.0 0 3 3 0.0 1.0 7.935 0.1127 1.8324 0.3927 0.4681 0.5206 Title: titanium "86-411d3" Author: V.R. Saunders When: 1994 Comment: optimized in TiC (Ti +2.8, dpop=1.3) Use: TiC 22 6 0 0 8 2.0 1.0 228000.0 0.000228 32450.0 0.001929 6888.6 0.011100 1802.4 0.04999 543.2 0.17010 187.44 0.36916 73.19 0.4027 30.45 0.1445 0 1 6 8.0 1.0 553.4 -0.00546 0.00853 132.18 -0.0704 0.06021 43.61 -0.1177 0.2133 17.02 0.2451 0.3871 7.260 0.6708 0.4021 2.376 0.286 0.239 0 1 4 8.0 1.0 28.3 0.0027 -0.0271 11.24 -0.1515 -0.0767 4.656 -0.7440 0.1665 1.865 1.032 1.314 0 1 1 0.0 1.0 0.796 1.0 1.0 0 1 1 0.0 1.0 0.341 1.0 1.0 0 3 3 1.0 1.0 5.894 0.132 1.488 0.348 0.434 0.425