BARIUM BASIS SETS FOR THE CRYSTAL PROGRAM ========================================= TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Barium Ba2+ all-electron Author: M.D. Towler When: May 1996 Use: BaO Comment: Unpublished results (M.D. Towler) Results: TOTAL HF ENERGY KINETIC ENERGY VIRIAL THEOREM Ba2+ ion -7882.9338282 7882.4869586 -2.0000566914 (no HF limit calcs to compare with) Notes: ====== Free ion basis in BaO gives: lattice constant: 5.7004 A (+3.7% on 5.496 A - a 1922 study) Outer exponents optimized in solid for Ba and O (see below): lattice constant: 5.6656 A (+3.1%) Ba2+ ion ======== 56 10 0 0 9 2.0 1.0 5268534.5 0.0000487 770380.75 0.000399 165754.0 0.00231 43022.7 0.0111 12502.388 0.046 3992.6684 0.1534 1421.8082 0.3477 567.1226 0.433 238.96431 0.2053 0 1 7 8.0 1.0 15454.316 -0.000378 0.0011 3602.2466 -0.00636 0.00992 1118.05623 -0.0517 0.0574 403.42504 -0.1463 0.2166 165.63812 0.0839 0.4578 77.56938 0.6077 0.4717 38.15578 0.5106 0.2341 0 1 6 8.0 1.0 387.66574 0.00625 -0.0124 146.12605 -0.0215 -0.0742 59.60664 -0.3106 -0.00329 27.24022 -0.0856 0.8572 13.08315 0.9117 1.3915 6.49829 0.554 0.5311 0 3 6 10.0 1.0 436.904 0.0151 130.498 0.1041 49.0975 0.3255 20.5988 0.4708 9.4682 0.2707 4.5895 0.0473 0 1 3 8.0 1.0 9.9542 0.5334 -0.1412 6.4094 0.1985 0.2844 3.2089 0.0769 0.2868 0 3 3 10.0 1.0 8.4525 0.2177 3.4646 0.5783 1.4564 0.4139 0 3 1 0.0 1.0 0.572 1.0 0 1 3 8.0 1.0 5.1897 0.1986 0.2803 2.4353 0.959 1.3841 1.173 0.4417 0.6019 0 1 1 0.0 1.0 0.5152 1.0 1.0 0 1 1 0.0 1.0 0.2081 1.0 1.0 Free-ion set optimized in BaO ============================= 56 10 0 0 9 2.0 1.0 5268534.5 0.0000487 770380.75 0.000399 165754.0 0.00231 43022.7 0.0111 12502.388 0.046 3992.6684 0.1534 1421.8082 0.3477 567.1226 0.433 238.96431 0.2053 0 1 7 8.0 1.0 15454.316 -0.000378 0.0011 3602.2466 -0.00636 0.00992 1118.05623 -0.0517 0.0574 403.42504 -0.1463 0.2166 165.63812 0.0839 0.4578 77.56938 0.6077 0.4717 38.15578 0.5106 0.2341 0 1 6 8.0 1.0 387.66574 0.00625 -0.0124 146.12605 -0.0215 -0.0742 59.60664 -0.3106 -0.00329 27.24022 -0.0856 0.8572 13.08315 0.9117 1.3915 6.49829 0.554 0.5311 0 3 6 10.0 1.0 436.904 0.0151 130.498 0.1041 49.0975 0.3255 20.5988 0.4708 9.4682 0.2707 4.5895 0.0473 0 1 3 8.0 1.0 9.9542 0.5334 -0.1412 6.4094 0.1985 0.2844 3.2089 0.0769 0.2868 0 3 3 10.0 1.0 8.4525 0.2177 3.4646 0.5783 1.4564 0.4139 0 3 1 0.0 1.0 0.572 1.0 0 1 3 8.0 1.0 5.1897 0.1986 0.2803 2.4353 0.959 1.3841 1.173 0.4417 0.6019 0 1 1 0.0 1.0 0.5286 1.0 1.0 0 1 1 0.0 1.0 0.19751 1.0 1.0 Associated oxygen set in BaO ============================ 8 5 0 0 8 2. 1.0 8020.0 0.00108 1338.0 0.00804 255.4 0.05324 69.22 0.1681 23.90 0.3581 9.264 0.3855 3.851 0.1468 1.212 0.0728 0 1 4 8.0 1.0 49.43 -0.00883 0.00958 10.47 -0.0915 0.0696 3.235 -0.0402 0.2065 1.217 0.379 0.347 0 1 1 0.0 1.0 0.5447 1.0 1.0 0 1 1 0.0 1.0 0.1572 1.0 1.0 0 3 1 0.0 1.0 0.2585 1.0