IODINE BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Iodine I all-electron Author: M.D. Towler When: Nov 1995 Use: Never used - optimization in atom only Comment: Remove outer diffuse Gaussian(s) and reoptimize valence functions for crystals Results: TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM -6917.879796 6917.648999 -2.000033364 (Roetti/Clementi) -6917.9727 6917.9098 -2.0000091 difference 0.092904 (not brilliant) I- ion -6917.974914 6917.815297 -2.000023073 Notes: ====== (1) Atomic energies refer to 5s2,4d10,5p5 configuration (2) Independently optimized I- basis follows I atom I 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 53 11 0 0 9 2.0 1.11463 3796580.0 0.0000486 557679.0 0.0003926 120134.0 0.0022873 30906.4 0.011153 8941.5 0.046196 2853.97 0.153983 1012.96 0.349652 403.354 0.429635 169.853 0.20006 0 1 7 8.0 1.13163 10780.9 -0.0002564 0.0010711 2503.27 -0.0060868 0.0097716 769.828 -0.051254 0.057486 274.707 -0.147205 0.219537 111.365 0.112441 0.461365 51.8016 0.578709 0.455975 25.2655 0.472067 0.215153 0 1 6 8.0 1.15719 231.91 0.0065595 -0.013354 91.9272 -0.02653 -0.066906 38.3184 -0.316678 0.0087493 17.4017 -0.036354 0.828479 8.14936 0.90233 1.30242 3.88355 0.457207 0.442669 0 3 6 10.0 1.0 407.397 0.013328 121.623 0.093425 45.5984 0.30357 18.9713 0.470024 8.45 0.30913 3.65671 0.053371 0 1 3 8.0 1.0 9.05308 -2.34517 -0.083203 4.9116 -0.545076 0.308103 2.31586 5.55305 0.713035 0 1 1 7.0 1.0 1.13401 1.0 1.0 0 3 3 10.0 1.0 6.76221 0.221231 2.69744 0.563316 1.09895 0.414919 0 3 1 0.0 1.0 0.419302 1.0 0 1 1 0.0 1.0 0.557375 1.0 1.0 0 1 1 0.0 1.0 0.226293 1.0 1.0 0 1 1 0.0 1.0 0.08542 1.0 1.0 I- ion ====== THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ION 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 53 11 0 0 9 2.0 1.11463 3796580.0 0.0000486 556463.0 0.000394 120030.0 0.00229 30877.7 0.011153 8938.77 0.046196 2853.41 0.153983 1013.04 0.3495 403.42 0.4298 169.683 0.20006 0 1 7 8.0 1.13163 10780.9 -0.000264 0.0010711 2502.22 -0.00608 0.00978 769.087 -0.0513 0.0575 274.618 -0.147205 0.2194 111.365 0.1122 0.4605 51.8482 0.5808 0.4568 25.1274 0.471 0.215 0 1 6 8.0 1.15719 230.902 0.00648 -0.0135 91.8899 -0.0261 -0.0666 38.3274 -0.3172 0.0089 17.3859 -0.0365 0.8289 8.1559 0.90233 1.3049 3.88355 0.4588 0.443 0 3 6 10.0 1.0 407.397 0.013328 121.623 0.0935 45.6127 0.3035 18.9877 0.470024 8.4634 0.3103 3.6279 0.054 0 1 3 8.0 1.0 9.05308 -2.3837 -0.0815 4.9116 -0.5412 0.3104 2.3444 5.3892 0.719 0 1 1 8.0 1.0 1.179 1.0 1.0 0 3 3 10.0 1.0 6.7601 0.2229 2.7113 0.5615 1.1174 0.4214 0 3 1 0.0 1.0 0.4254 1.0 0 1 1 0.0 1.0 0.585 1.0 1.0 0 1 1 0.0 1.0 0.2194 1.0 1.0 0 1 1 0.0 1.0 0.0686 1.0 1.0