MOLYBDENUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Molybdenum Mo/Mo2+ all-electron 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 Mo atom (5D) -3975.3933041 3975.0492866 -2.0000865442 (Roetti/Clementi) -3975.4280 -2.0000422 difference +0.0346 Hartree Mo2+ ion -3974.717659 -2.0000544997 NB: Atomic energies refer to 5s2,4d4 configuration NB: Mo2+ 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 0.1424. Mo 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 42 11 0 0 9 2.0 1.0 2803592.825747 0.00005 444817.867538 0.000355 97623.996506 0.00215 24043.681147 0.0112 6747.518431 0.0473 2131.383958 0.1567 752.716925 0.3532 293.984852 0.4244 120.908020 0.1667 0 1 7 8.0 1.0 8300.696289 -0.000336 0.001 1904.293335 -0.00655 0.00936 572.519470 -0.0576 0.0567 198.596466 -0.1475 0.2205 77.368034 0.2011 0.4589 33.814167 0.6759 0.4095 15.491380 0.3038 0.1253 0 1 6 8.0 1.0 180.935425 0.00529 -0.0139 66.122765 -0.0394 -0.0723 27.487516 -0.3338 0.0737 11.638353 0.1347 0.9517 5.152159 0.9806 1.2527 2.264732 0.2897 0.3209 0 3 6 10.0 1.0 293.95 0.00793 87.2824 0.0589 32.1457 0.218 12.9741 0.4242 5.3868 0.4127 2.211 0.1305 0 1 3 8.0 1.0 4.4173 -2.8714 -0.0766 1.9173 0.2991 0.52 0.8516 7.9229 1.0991 0 1 1 0.0 1.0 0.3534 1.0 1.0 0 3 3 4.0 1.0 3.0946 0.1237 1.1746 0.4234 0.4578 0.5112 0 3 1 0.0 1.0 0.1781 1.0 0 1 1 2.0 1.0 0.1424 1.0 1.0 0 1 1 0.0 1.0 0.0623 1.0 1.0 0 1 1 0.0 1.0 0.027 1.0 1.0