ZIRCONIUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================ TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Zirconium [DURAND pseudo] Author: R. Orlando When: 1992 Comment: Use: ZrO2 - Refs. 1, 2 Refs: (1) R. Orlando et al., Phys. Rev. B 45, 592 (1992) (2) R. Orlando et al., Surf. Sci. 275, 482 (1992) DURAND 0 1 1 2.0 1.0 0.4 1.0 1.0 0 1 1 0.0 1.0 0.16 1.0 1.0 0 3 2 2.0 1.0 2.248 0.07189 0.781 0.4975 0 3 1 0.0 1.0 0.2396 1.0 Title: Zirconium all electron When: 1995 Author: M.D. Towler (outer exponent optimized in ZrO2 Dovesi/Gennard 1998) Comments: Derived from atomic basis below with outer d exponent and outer sp exponent optimized in the cubic phase of ZrO2 Ref: R. Dovesi/S. Gennard, unpublished work, 1998 40 8 0 0 9 2.0 1.0 3450660.8 0.000034 467601.94 0.000322 92314.514 0.0021 21992.52 0.0112 6082.9917 0.0475 1915.2715 0.157 676.43927 0.3524 263.00267 0.4238 106.89395 0.1593 0 1 7 8.0 1.0 7730.9357 -0.000356 0.000918 1743.6542 -0.00657 0.00895 515.55964 -0.0586 0.0557 176.18824 -0.1469 0.219 67.946738 0.2212 0.4536 29.173149 0.6893 0.397 13.001228 0.2629 0.1064 0 1 6 8.0 1.0 177.67018 0.00399 -0.0124 59.986876 -0.0365 -0.0757 24.185965 -0.3385 0.0838 9.9783433 0.1865 0.9961 4.3099261 0.9971 1.2441 1.7492066 0.2468 0.308 0 1 3 8.0 1.0 3.8653 -1.595 -0.1149 1.739 -0.364 0.514 0.7875 4.9455 1.3848 0 1 1 2.0 1.0 0.33848 1.0 1.0 0 3 6 10.0 1.0 297.855 0.00597 87.4716 0.0474 31.5134 0.1925 12.3703 0.4114 4.9738 0.4381 1.957 0.1588 0 3 2 2.0 1.0 2.6978 0.08308 0.9959 0.34899 0 3 1 0.0 1.0 0.413544 1.0 Title: zirconium atom Author: M.D. Towler When: June 1995 Use: [ZrO2 - see next set] Comment: Remove outer diffuse Gaussian and reoptimize valence functions for crystals Results: TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM Zr atom (3F) -3538.9464634 3540.077287 -1.99968056 (Roetti/Clementi) -3538.9821 -2.0000361 difference +0.035636 NB: Atomic energies refer to 5s2,4d2 (3F) configuration Zr4+ ion -3536.248825 3537.0755081 -1.999766281 NB: Zr4+ is same as atom with the last three free Gaussian functions removed and two electrons pulled out of the 4d shell Zr 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 40 11 0 0 9 2.0 1.0 3450660.75 0.000034 467601.9375 0.000322 92314.515625 0.0021 21992.519531 0.0112 6082.991699 0.0475 1915.271484 0.157 676.439270 0.3524 263.002655 0.4238 106.893944 0.1593 0 1 7 8.0 1.0 7730.936179 -0.000356 0.000918 1743.654274 -0.00657 0.00895 515.559667 -0.0586 0.0557 176.188252 -0.1469 0.219 67.946742 0.2212 0.4536 29.173151 0.6893 0.397 13.001229 0.2629 0.1064 0 1 6 8.0 1.0 177.670189 0.00399 -0.0124 59.986879 -0.0365 -0.0757 24.185966 -0.3385 0.0838 9.978344 0.1865 0.9961 4.309926 0.9971 1.2441 1.749207 0.2468 0.308 0 1 3 8.0 1.0 3.8653 -1.595 -0.1149 1.739 -0.364 0.514 0.7875 4.9455 1.3848 0 1 1 0.0 1.0 0.352 1.0 1.0 0 3 6 10.0 1.0 297.855 0.00597 87.4716 0.0474 31.5134 0.1925 12.3703 0.4114 4.9738 0.4381 1.957 0.1588 0 3 3 2.0 1.0 2.6978 0.08308 0.9959 0.34899 0.3664 0.52029 0 3 1 0.0 1.0 0.1222 1.0 0 1 1 2.0 1.0 0.1424 1.0 1.0 <---- 0 1 1 0.0 1.0 0.0617 1.0 1.0 <---- remove these for solid calcs 0 1 1 0.0 1.0 0.0257 1.0 1.0 <----