ANTIMONY BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: antimony Sb [DURAND pp] Author: M. Causa When: 1991 Use: AlSb GaSb (5sp 0.10 d 0.20) InSb ( 0.10 0.30) Comment: Bulk modulus lattice parameter calc expt calc expt AlSb 61 58 6.22 6.13 GaSb 59 56 6.23 6.12 InSb 50 46 6.56 6.47 Ref: Phys. Rev. B, 43, 11937 (1991) 251 3 DURAND 0 1 1 3.0 0.0 0.652716 -0.818377 -0.199304 0.334043 1.044557 0.544199 0 1 1 0.0 0.0 0.10 1.0 1.0 0 3 1 0.0 0.0 0.25 1.0 Title: antimony Sb Author: M.D. Towler When: July 1995 Use: Never used - optimization in atom only Comment: Remove outer diffuse Gaussian and reoptimize valence functions for crystalline solids Results: TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM Sb atom (4S) -6313.3907671 6312.9741295 -2.0000659970 (Roetti/Clementi) -6313.4755 6313.3915 -2.0000133 difference +0.085 Sb atom ======= THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ATOM CASE AND SHOULD BE CONSIDERED A *STARTING POINT* FOR SOLID-STATE CALCULATIONS. REMOVE ANY DIFFUSE FUNCTIONS (EXPONENTS LESS THAN AROUND 0.1) AND REOPTIMIZE THE REMAINING EXPONENTS/CONTRACTION COEFFICIENTS OF THE VALENCE FUNCTIONS IN THE SITUATION OF INTEREST USING e.g. BILLY or LOPTCG. PLEASE SUMMARIZE RESULTS to mdt26 at phy.cam.ac.uk 51 11 0 0 9 2.0 1.0687 3800050.0 0.0000486 564308.0 0.000386 121928.0 0.00227 30989.2 0.0112 8957.34 0.0462 2854.27 0.1547 1010.46 0.3504 401.637 0.4279 168.558 0.1944 0 1 7 8.0 1.0788 10787.6 -0.000266 0.00106 2519.06 -0.00602 0.00955 775.298 -0.052 0.0564 274.832 -0.1466 0.2169 110.914 0.1223 0.4507 51.5139 0.5905 0.4396 24.8344 0.4507 0.2011 0 1 6 8.0 1.0942 234.618 0.00668 -0.0134 92.7012 -0.03 -0.0667 38.5202 -0.3196 0.0185 17.4224 -0.0112 0.8425 8.1227 0.9139 1.293 3.8715 0.4359 0.4201 0 3 6 10.0 1.0 370.506 0.0133 110.315 0.093 41.3256 0.3003 17.0678 0.471 7.4459 0.3145 3.0287 0.0507 0 1 3 8.0 1.0 7.6379 -4.7123 -0.0785 3.7156 1.291 0.5824 1.6815 11.0387 1.026 0 1 1 5.0 1.0 0.754 1.0 1.0 0 3 3 10.0 1.0 5.8636 0.2184 2.3142 0.5543 0.927 0.4463 0 3 1 0.0 1.0 0.3488 1.0 0 1 1 0.0 1.0 0.3681 1.0 1.0 0 1 1 0.0 1.0 0.1473 1.0 1.0 0 1 1 0.0 1.0 0.0583 1.0 1.0 <--- delete this diffuse function in crystals Title: antimony Sb Author: Andrew Whitten (awhitten@metz.une.edu.au) When: 2001 Use: antimony oxides Comment: basis set from www.ccl.net/cca/data/basis-sets/DGauss/basis.v3.shtml with 1 very diffuse d function removed and the most diffuse remaining s, p and d functions optimized in the solid. 51 13 0 0 6 2.0 1.0 256073.330 0.001607800 38397.8170 0.012310800 8714.34150 0.061882200 2451.05140 0.215780900 796.192470 0.462740300 274.090770 0.385525000 0 0 3 2.0 1.0 519.321740 -0.113827300 63.6010650 0.632334500 27.5109650 0.441987500 0 0 3 2.0 1.0 50.4449740 -0.267331400 9.09715550 0.835170800 4.16049150 0.314486900 0 0 3 2.0 1.0 8.20927740 0.331958500 1.87050870 -0.798522000 0.83479070 -0.402793700 0 0 2 2.0 1.0 1.32617410 -0.234242900 0.22737370 0.721422500 0 0 1 0.0 1.0 0.08902290 1.000000000 0 2 5 6.0 1.0 3762.05370 0.007273500 889.088080 0.056126100 284.154030 0.234929500 103.072940 0.505538800 39.3842220 0.364685500 0 2 3 6.0 1.0 152.315980 0.024955500 18.8305710 -0.495461600 7.31826960 -0.574435700 0 2 3 6.0 1.0 3.28440800 -0.422841200 1.41139340 -0.528597800 0.60814560 -0.133144700 0 2 2 3.0 1.0 0.34968180 -0.321252200 0.13307770 -0.553405100 0 3 5 10.0 1.0 381.576610 0.012640100 112.706940 0.091012500 41.5310270 0.306060400 16.5461090 0.500782300 6.57750210 0.312322800 0 3 3 10.0 1.0 5.32295220 0.262808800 1.93796680 0.560212000 0.65518290 0.368202000 0 3 1 0.0 1.0 0.36789630 1.000000000