LANTHANUM BASIS SETS FOR THE CRYSTAL PROGRAM ============================================ TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: Lanthanum La3+ all-electron Author: M.D. Towler When: May 1996 Use: Optimized in free ion. Tested by MDT in La2CuO4 and La1-xCaxMnO3 Results: Free ion (with additional diffuse function) TOTAL ENERGY POTENTIAL ENERGY KINETIC ENERGY VIRIAL THEOREM La3+ ion -8219.7314646 -16438.984161 8219.2526967 -2.0000582496 (no HF limit calcs to compare with) La3+ ==== 57 10 0 0 9 2.0 1.0 5466346.5 0.0000487 793978.0 0.000403 171448.0 0.002310 44597.4 0.011100 12964.8 0.046 4141.92 0.1533 1476.39 0.3473 589.139 0.4339 248.08 0.2063 0 1 7 8.0 1.0 16031.7 -0.00037 0.00111 3742.77 -0.00629 0.00997 1165.38 -0.0515 0.0574 421.229 -0.1462 0.2169 173.294 0.0772 0.4582 81.3786 0.6067 0.4778 39.822 0.5197 0.241 0 1 6 8.0 1.0 412.647 0.00653 -0.012400 153.798 -0.021 -0.077 62.6774 -0.3186 -0.0082 28.6625 -0.0991 0.8707 13.8388 0.857 1.4362 6.8213 0.4321 0.5764 0 3 6 10.0 1.0 457.627 0.015 135.973 0.1052 51.0043 0.3295 21.368 0.4739 9.8229 0.2641 4.8497 0.0446 0 1 3 8.0 1.0 10.5834 0.53 -0.1348 6.5736 0.3373 0.3206 3.0748 0.0398 0.4518 0 3 3 10.0 1.0 8.9453 0.2225 3.6796 0.588 1.554 0.4048 0 3 1 0.0 1.0 0.6145 1.0 0 1 3 8.0 1.0 7.6157 0.2651 0.0281 2.7531 0.8808 0.3278 1.3323 0.4515 0.2509 0 1 1 0.0 1.0 0.5917 1.0 1.0 0 1 1 0.0 1.0 0.2537 1.0 1.0