SILVER BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: silver [HAYWSC pp] Author: E. Apra When: 1990 Use: AgCl - Ref. 1 Comment: Refs: (1) E. Apra et al., Chem. Phys. Lett. 186, 329 (1991) 247 5 HAYWSC 0 1 3 8. 1. 4.802614 -1.4352 -.79369 4.451282 2.0871 .71645 1.540464 -1.0678 .70801 0 1 1 1. 1. 0.59961 1.0 1.0 0 1 1 0. 1. 0.18706 1.0 1.0 0 3 3 10. 1. 3.3910 0.122831 1.5990 0.417171 0.6282 0.453388 0 3 1 0. 1. 0.2079 1. Title: silver all-electron (Ag/Ag2+) Author: M.D. Towler When: July 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 Ag atom (2D) -5197.4439683 5196.8787442 -2.0001087622 (Roetti/Clementi) -5197.5029 5197.3999 -2.0000198 difference +0.0589 Hartree NB: Atomic energies refer to 5s2,4d9 configuration Ag2+ ion -5196.6628160 5196.453936 -2.0000401967 NB: Ag2+ basis is same as atom with last three free Gaussian functions removed NB: In semi-ionic situations it is possibly better to remove only the last two Gaussians from the atomic basis, leaving the shell with exponent 0.1691. (4) Also did a 4d 4/1 basis as an experiment (see end) TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM Ag atom -5197.4500100 5196.6944388 -2.0001453946 (Roetti/Clementi) -5197.5029 5197.3999 -2.0000198 difference +0.0528 Hartree Ag2+ ion -5196.6691926 5196.286537 -2.0000736402 Ag atom (4d 3/1) ======= 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 47 11 0 0 9 2.0 1.0 3642702.5 0.0000488 545628.5 0.000381 118311.21875 0.00225 29922.080078 0.0112 8586.776367 0.0466 2725.152588 0.1558 963.071289 0.3519 380.188293 0.4262 158.368118 0.1824 0 1 7 8.0 1.0 10605.077148 -0.000297 0.00103 2440.417480 -0.0063 0.00953 744.160522 -0.0545 0.0567 261.576111 -0.1472 0.219 103.947868 0.1551 0.4563 47.130192 0.6265 0.4257 22.439566 0.3889 0.168 0 1 6 8.0 1.0 227.912582 0.0064 -0.0144 88.000893 -0.0355 -0.0693 37.145901 -0.327 0.0428 16.406273 0.0414 0.8859 7.530287 0.9503 1.2826 3.488558 0.38 0.3868 0 3 6 10.0 1.0 323.345 0.0117 96.145 0.0828 35.8251 0.2759 14.717 0.4598 6.3008 0.3524 2.5507 0.0687 0 1 3 8.0 1.0 5.9673 -4.2474 -0.0659 2.738 1.5577 0.5467 1.1952 9.9774 0.9268 0 1 1 0.0 1.0 0.4953 1.0 1.0 0 3 3 9.0 1.0 4.3241 0.1923 1.6646 0.5034 0.6442 0.4698 0 3 1 0.0 1.0 0.2467 1.0 0 1 1 2.0 1.0 0.1691 1.0 1.0 0 1 1 0.0 1.0 0.0661 1.0 1.0 0 1 1 0.0 1.0 0.0277 1.0 1.0 Ag atom (4d 4/1) ================ THIS BASIS SET HAS BEEN DEVELOPED FOR THE FREE ATOM CASE AND SHOULD BE CONSIDERED A *STARTING POINT* FOR MOLECULAR OR SOLID 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. 47 11 0 0 9 2.0 1.0 3638917.5 0.0000488 543217.5 0.000384 117675.703125 0.00225 29922.080078 0.0112 8583.229492 0.0466 2725.327393 0.1557 963.214417 0.3518 380.188293 0.4262 158.368118 0.1824 0 1 7 8.0 1.0 10540.770508 -0.000297 0.00104 2434.848633 -0.00641 0.00958 742.719788 -0.0546 0.0568 261.620392 -0.1473 0.2186 104.173004 0.1543 0.4557 47.139217 0.6284 0.4277 22.439566 0.3887 0.1678 0 1 6 8.0 1.0 227.434250 0.0064 -0.0144 88.000893 -0.0354 -0.0695 37.140114 -0.3267 0.0428 16.404537 0.0399 0.885 7.541666 0.9503 1.2813 3.484315 0.381 0.3893 0 3 6 10.0 1.0 323.345 0.0117 96.312 0.0825 35.8605 0.2757 14.7319 0.4603 6.3294 0.3518 2.5577 0.0712 0 1 3 8.0 1.0 5.9759 -4.2389 -0.0662 2.738 1.4818 0.5457 1.2022 9.9774 0.9258 0 1 1 0.0 1.0 0.4987 1.0 1.0 0 3 4 9.0 1.0 11.2183 0.0146 4.1818 0.1881 1.7211 0.4839 0.679 0.4861 0 3 1 0.0 1.0 0.2574 1.0 0 1 1 2.0 1.0 0.1691 1.0 1.0 0 1 1 0.0 1.0 0.0661 1.0 1.0 0 1 1 0.0 1.0 0.0277 1.0 1.0