INDIUM BASIS SETS FOR CRYSTAL PROGRAM ===================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: indium basis set [HAYWLC pp] Author: N.M. Harrison When: 1994 Comments: optimized in the atom s2p1 state Use: In atom InN (Ravi Pandey to report) 249 2 HAYWLC 0 1 3 3. 1. 1.812 0.05645 -0.00664 0.8188 -0.39376 -0.06508 0.1778 0.67178 0.41161 0 1 1 0. 1. 0.0592 1.0 1.0 Title: indium [DURAND pp] Author: M. Causa When: 1991 Use: InP InAs (sp 0.10 d 0.25) InSb (sp 0.09 d 0.30) Comment: NB: outer exponent unoptimizable - use with caution (21/2/99) Bulk modulus lattice parameter calc expt calc expt InP 76 72 5.93 5.87 InAs 64 58 6.15 6.06 InSb 50 46 6.56 6.47 Ref: Phys. Rev. B, 43, 11937 (1991) 249 3 DURAND 0 1 1 1.0 0.0 0.611613 -0.470636 -0.069553 0.203043 0.781470 0.381890 0 1 1 0.0 0.0 0.10 1.0 1.0 0 3 1 0.0 0.0 0.30 1.0 Title: Indium In (all electron) Author: M.D. Towler When: June 1995/vaguely optimized in InP Feb 1998 Use: InP Comment: Needs more work (Kimberley Hall to check - 21/2/99) 49 9 0 0 9 2.0 1.0229 3806666.0 0.0000487 565677.0 0.000386 122672.0 0.00225 31208.0 0.0112 8973.58 0.0464 2855.32 0.1551 1009.92 0.3512 400.013 0.427 167.569 0.1887 0 1 7 8.0 1.0262 11017.4 -0.00033 0.00104 2546.93 -0.00642 0.00957 778.611 -0.0539 0.0566 275.526 -0.1475 0.2171 110.525 0.1374 0.4533 50.5711 0.6125 0.4345 24.3037 0.4209 0.1836 0 1 6 8.0 1.0314 239.102 0.00648 -0.0146 92.7375 -0.0325 -0.0705 39.0152 -0.3244 0.0317 17.4499 0.0117 0.8767 8.1698 0.9158 1.2929 3.9132 0.4324 0.441 0 3 6 10.0 1.0 342.52 0.0128 102.01 0.0894 38.0838 0.2915 15.6905 0.4663 6.77 0.3293 2.7107 0.0554 0 1 3 8.0 1.0 6.5969 -4.5838 -0.0762 3.1744 1.9149 0.5664 1.4127 9.9244 0.8942 0 1 1 3.0 1.0 0.6139 1.0 1.0 0 3 3 10.0 1.0 5.2351 0.1939 1.9801 0.5072 0.7407 0.4477 0 3 1 0.0 1.0 0.2526 1.0 0 1 1 0.0 1.0 0.1512 1.0 1.0 Title: Indium In (all electron) Author: M.D. Towler When: June 1995 Use: Never used - optimization in atom only Comment: Remove outer diffuse Gaussian and reoptimize valence functions for crystals Results: TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM In atom (2P) -5740.0854754 5739.5640224 -2.0000908524 (Roetti/Clementi) -5740.1570 5740.0617 -2.0000166 difference +0.071 Hartree NB: Atomic energies refer to 5s2,4d10,5p1 (2P) configuration In atom ======= 49 11 0 0 9 2.0 1.0229 3806666.0 0.0000487 565677.0 0.000386 122672.0 0.00225 31208.0 0.0112 8973.58 0.0464 2855.32 0.1551 1009.92 0.3512 400.013 0.427 167.569 0.1887 0 1 7 8.0 1.0262 11017.4 -0.00033 0.00104 2546.93 -0.00642 0.00957 778.611 -0.0539 0.0566 275.526 -0.1475 0.2171 110.525 0.1374 0.4533 50.5711 0.6125 0.4345 24.3037 0.4209 0.1836 0 1 6 8.0 1.0314 239.102 0.00648 -0.0146 92.7375 -0.0325 -0.0705 39.0152 -0.3244 0.0317 17.4499 0.0117 0.8767 8.1698 0.9158 1.2929 3.9132 0.4324 0.441 0 3 6 10.0 1.0 342.52 0.0128 102.01 0.0894 38.0838 0.2915 15.6905 0.4663 6.77 0.3293 2.7107 0.0554 0 1 3 8.0 1.0 6.5969 -4.5838 -0.0762 3.1744 1.9149 0.5664 1.4127 9.9244 0.8942 0 1 1 3.0 1.0 0.6351 1.0 1.0 0 3 3 10.0 1.0 5.0783 0.1939 1.9711 0.5072 0.7589 0.4477 0 3 1 0.0 1.0 0.2739 1.0 0 1 1 0.0 1.0 0.2157 1.0 1.0 0 1 1 0.0 1.0 0.083 1.0 1.0 <--- increase a lot and reoptimize in crystals 0 1 1 0.0 1.0 0.0312 1.0 1.0 <--- remove this diffuse function in crystals