ALUMINIUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================ TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: aluminium "85-11G*" Author: M. Catti et al. (Ref. 1) When: 1994 Comment: Obtained by minimizing the energy of the isolated atoms. 4sp and d exponents optimized in bulk Al2O3. Use: Al2O3 MgAl2O4 (4sp 0.28, 3d 0.47) Ref: M. Catti et al., Phys. Rev. B, 49, 14179 (1994) 13 5 0 0 8 2.0 1.0 70510.0 0.000226 10080.0 0.0019 2131.0 0.0110 547.5 0.0509 163.1 0.1697 54.48 0.3688 19.05 0.3546 5.402 0.0443 0 1 5 8.0 1.0 139.6 -0.01120 0.0089 32.53 -0.1136 0.0606 10.23 -0.0711 0.1974 3.810 0.5269 0.3186 1.517 0.7675 0.2995 0 1 1 1.0 1.0 0.59 1.0 1.0 0 1 1 0.0 1.0 0.35 1.0 1.0 0 3 1 0.0 1.0 0.51 1.0 Title: aluminium "8-311G(*)" Author: N.M.Harrison When: April 1993 Comments: 8-311G Al atom from scaled Si. For 8-31* basis outer sp=0.16 (delete 0.06), d=0.43 Use: AlSiO4 Refs: unpublished 13 5 0 0 8 2.0 1.0 59852.6 0.0004 8507.9 0.0034 1902.55 0.0173 562.45 0.0617 202.931 0.168 77.6773 0.385 31.1496 0.5224 12.4308 0.2864 0 1 8 8.0 1.0 565.087 -0.0004 0.0011 144.448 -0.0059 0.0075 50.1458 -0.0385 0.0339 18.9981 -0.0964 0.116 8.036 0.0204 0.2451 3.5876 0.3772 0.3701 1.5884 0.5164 0.3554 0.7079 0.1783 0.1356 0 1 3 3.0 1.0 1.9603 -0.0607 0.0514 0.8551 -0.1183 -0.0938 0.2477 0.2007 -1.0297 0 1 1 0.0 1.0 0.140 1.0 1.0 0 1 1 0.0 1.0 0.060 1.0 1.0 <--- delete for solid calcs Title: Aluminium (2+) 86-11G Author: V.R. Saunders Comments: Al2+ starting from Mg2+ Optimized in isolated al2+ ion Use: Al2O3 (4sp exponent 0.35) Refs: None 13 4 0 0 8 2.0 1.0 78327.6 0.000226 11286.3 0.00191 2395.35 0.01105 622.594 0.05005 187.553 0.16845 64.705 0.3653 25.1558 0.40221 10.4417 0.14897 0 1 5 8.0 1.0 155.2 -0.0073 0.0097 36.7751 -0.0758 0.0648 12.0363 -0.088 0.212 4.6156 0.2976 0.3769 1.9408 0.6067 0.3865 0 1 1 1.0 1.0 0.8253 1.0 1.0 0 1 1 0.0 1.0 0.1643 1.0 1.0 Title: aluminium [DURAND]-21G* Author: M. Causa When: 1991 Use: AlP AlAs (4sp 0.12 d 0.33) AlSb (4sp 0.12 d 0.35 comment: Bulk modulus lattice parameter calc expt calc expt AlP 96 86 5.52 5.45 AlAs 79 77 5.76 5.66 AlSb 61 58 6.22 6.13 Ref: Phys. Rev. B, 43, 11937 (1991) 213 3 DURAND 0 1 1 3.0 0.0 0.815343 -0.307155 -0.074279 0.221894 0.583305 0.444160 0 1 1 0.0 0.0 0.12 1.0 1.0 0 3 1 0.0 0.0 0.35 1.0