CHROMIUM BASIS SETS FOR THE CRYSTAL PROGRAM =========================================== TCM CRYSTAL basis set library: https://vallico.net/mike_towler/crystal.html Title: chromium Author: M. D. Towler When: 1995 Comments: Opt in ion Cr3+ (d3s0), 5sp and 3d exponents optimized in Cr2O3 Use: Cr2O3 - Ref. 1 other Cr3+ situations Ref: (1) M Catti et al. J Phys Chem Solids 57 p. 1735 (1996) 24 7 0 0 8 2.0 1.0 235200.0 0.00027 35040.0 0.00211 7806.0 0.01139 2134.0 0.0486 669.2 0.1591 235.9 0.3555 90.52 0.4231 35.88 0.1482 0 1 6 8.0 1.0 735.0 -0.00473 0.00843 176.1 -0.0593 0.061 57.65 -0.1353 0.2304 21.84 0.2375 0.4743 8.987 0.6731 0.4606 3.460 0.2487 0.1696 0 1 4 8.0 1.0 33.84 0.011 -0.0279 11.72 -0.4207 -0.0812 5.414 -0.8673 0.2211 2.502 0.9675 1.033 0 1 1 0.0 1.0 1.159 1.0 1.0 0 1 1 0.0 1.0 0.5035 1.0 1.0 0 3 4 3.0 1.0 30.57 0.03077 8.403 0.1604 2.834 0.3907 1.002 0.4788 0 3 1 0.0 1.0 0.3538 1.0 Title: chromium Author: M.D. Towler When: 1992 Comments: optimized in free Cr2+ ion (d4s0) energy -1042.514820 virial -2.000239926 5sp and 3d exponents should be reoptimized for solid-state calcs Use: Cr2+ situations 24 7 0 0 8 2.0 1.0 268186.0 0.000228 38450.0 0.001929 8196.8 0.0111 2145.22 0.05 647.063 0.17013 223.658 0.3689 87.3526 0.4035 36.2695 0.1435 0 1 6 8.0 1.0 673.598 -0.0055 0.00850 160.774 -0.0685 0.0608 53.4355 -0.128 0.2122 21.1062 0.2526 0.3977 8.9184 0.6295 0.4003 3.1675 0.276 0.2146 0 1 4 8.0 1.0 34.5046 0.023 -0.0234 14.0107 -0.2664 -0.0747 5.5869 -0.8325 0.1897 2.5492 0.8768 1.2982 0 1 1 0.0 1.0 1.0884 1.0 1.0 0 1 1 0.0 1.0 0.4521 1.0 1.0 0 3 4 4.0 1.0 18.0911 0.0809 4.9429 0.3265 1.6725 0.538 0.6396 0.4633 0 3 1 0.0 1.0 0.2532 1.0