ARSENIC BASIS SETS FOR THE CRYSTAL PROGRAM ========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: arsenic [DURAND pp] Author: M. Causa When: 1991 Use: GaAs AlAs (5sp 0.12 d 0.55) BAs ( 0.13 0.40) InAs ( 0.13 0.50) comment: Bulk modulus lattice parameter calc expt calc expt GaAs 77 77 5.76 5.65 (gives 5.85 when I do it? - MDT) BAs 149 - 4.83 4.78 AlAs 79 77 5.76 5.66 InAs 64 58 6.15 6.06 Ref: Phys. Rev. B, 43, 11937 (1991) 233 3 DURAND 0 1 2 5.0 0.0 1.142537 -0.741188 -0.164649 0.438335 0.622801 0.503264 0 1 1 0.0 0.0 0.13 1.0 1.0 0 3 1 0.0 0.0 0.55 1.0 Above set reoptimized in GaAs (MDT 10/2001) - shifts a0 from 5.85 to 5.74 : 233 3 DURAND 0 1 2 5.0 0.0 1.142537 -0.741188 -0.164649 0.438335 0.622801 0.503264 0 1 1 0.0 0.0 0.1552 1.0 1.0 0 3 1 0.0 0.0 0.1722 1.0 Title: Arsenic Author: M.D. Towler When: Dec 1995 Comment: Remove outer diffuse Gaussian and reoptimize valence functions for crystalline cases. Used: Never - optimization in atom only. As (4P) TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM -2234.187036 -1.999916261 This set -2234.2382 -2.000000003 Roetti/Clementi -2234.238647 -2.000000016 (Bunge/Barrientos) difference +0.051164 RC +0.051611 (Bunge/Barrientos) NB: Atomic energies refer to 3d10 4s2 4p3 configuration (4P) As atom ======= NOT FOR USE IN SOLIDS - SEE BELOW 33 8 0 0 9 2.0 0.9675 2251360.0 0.000039 318731.0 0.000338 64842.8 0.00215 15635.6 0.0113 4345.19 0.0481 1367.46 0.1582 483.808 0.3526 187.061 0.4232 75.0323 0.1513 0 1 7 8.0 0.9637 5232.18 -0.0004 0.000994 1189.1 -0.00744 0.00949 353.247 -0.0642 0.0575 121.416 -0.1461 0.2192 46.8316 0.2554 0.4462 19.7531 0.7258 0.3947 8.3967 0.2375 0.0945 0 1 6 8.0 0.959 101.553 0.00424 -0.0152 36.0316 -0.061 -0.072 15.2776 -0.3222 0.1302 6.3283 0.277 0.9829 2.6556 0.939 1.2297 1.0932 0.2646 0.3746 0 3 5 10.0 1.0 196.144 0.00503 57.7924 0.0393 20.6184 0.1598 8.1519 0.3581 3.1246 0.4938 0 3 1 0.0 1.0 1.046 1.0 0 1 3 5.0 1.0 2.2178 -0.5641 -0.3054 0.9156 -0.6271 0.505 0.407 1.8308 5.5545 0 1 1 0.0 1.0 0.1647 1.0 1.0 0 1 1 0.0 1.0 0.0648 1.0 1.0 <--- remove this function in crystalline case As atom above reoptimized in solid GaAs --------------------------------------- Gives a0=5.60A (compare with expt 5.65A) with corresponding TCM gallium basis 33 7 0 0 9 2.0 0.9675 2251360.0 0.000039 318731.0 0.000338 64842.8 0.00215 15635.6 0.0113 4345.19 0.0481 1367.46 0.1582 483.808 0.3526 187.061 0.4232 75.0323 0.1513 0 1 7 8.0 0.9637 5232.18 -0.0004 0.000994 1189.1 -0.00744 0.00949 353.247 -0.0642 0.0575 121.416 -0.1461 0.2192 46.8316 0.2554 0.4462 19.7531 0.7258 0.3947 8.3967 0.2375 0.0945 0 1 6 8.0 0.959 101.553 0.00424 -0.0152 36.0316 -0.061 -0.072 15.2776 -0.3222 0.1302 6.3283 0.277 0.9829 2.6556 0.939 1.2297 1.0932 0.2646 0.3746 0 3 5 10.0 1.0 196.144 0.00503 57.7924 0.0393 20.6184 0.1598 8.1519 0.3581 3.1246 0.4938 0 3 1 0.0 1.0 0.9939 1.0 0 1 3 5.0 1.0 2.2178 -0.5641 -0.3054 0.9156 -0.6271 0.505 0.407 1.8308 5.5545 0 1 1 0.0 1.0 0.1259 1.0 1.0