TECHNETIUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Technetium Tc/Tc2+ Author: M.D. Towler When: May 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 Tc atom (6S) -4204.7361402 4204.4327404 -2.0000721619 (Roetti/Clementi) -4204.7753 -2.0000318 difference +0.03916 Hartree Tc2+ ion -4204.0391291 4203.8937633 -2.0000345788 NB: Atomic energies refer to 5s2,4d5 configuration NB: Tc2+ 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 0.1504. Tc 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 43 11 0 0 9 2.0 1.0 2985400.5 0.0000493 462387.71875 0.000365 101040.367188 0.002170 25192.140625 0.011200 7099.118652 0.047100 2244.414307 0.156500 792.544373 0.352800 310.120697 0.425000 127.767822 0.169500 0 1 7 8.0 1.0 8702.523916 -0.000345 0.00101 2002.662892 -0.00666 0.0094 604.455430 -0.0573 0.0566 210.357258 -0.1475 0.2196 82.274296 0.1912 0.4581 36.209916 0.666 0.4112 16.827681 0.3206 0.1333 0 1 6 8.0 1.0 187.612338 0.00551 -0.0143 69.865226 -0.0387 -0.0723 29.331256 -0.3344 0.0681 12.515866 0.1122 0.9442 5.624872 0.9796 1.2546 2.542678 0.322 0.3529 0 3 6 10.0 1.0 298.427 0.00869 88.6972 0.0636 32.843 0.229 13.3303 0.4314 5.5819 0.4008 2.2936 0.1159 0 1 3 8.0 1.0 4.5534 -3.4927 -0.0859 2.1037 0.8926 0.5204 0.9159 8.8495 1.0135 0 1 1 0.0 1.0 0.3842 1.0 1.0 0 3 3 5.0 1.0 3.3032 0.125 1.2511 0.407 0.4842 0.4491 0 3 1 0.0 1.0 0.1886 1.0 0 1 1 2.0 1.0 0.1504 1.0 1.0 0 1 1 0.0 1.0 0.0631 1.0 1.0 0 1 1 0.0 1.0 0.0274 1.0 1.0