All energies in Hartree units. col. 1 Eigenvalues calculated in original AE-Dirac-Fock results, averaged using ( l*e_v + (l+1)*e_^ )/(2*l+1). col. 2 Eigenvalues calculated from parameterised pseudopotentials, with jj-coupling. Includes effect of jj-coupling, but not SO splitting. err_1 Error inherant in TM pseudopotential. err_2 Error due to lack of SO potential. err_3 Error due to localisation. err_4 Error due to imperfect parameterisation. err_tot Total error. AE-DF PP-jj err_1 err_2 err_3 err_4 err_tot -------------------------------------------------------------------------------- H s -0.50001 -0.50001 -0.00000 +0.00000 +0.00000 -0.00000 -0.00000 He s -0.91799 -0.91799 -0.00001 +0.00000 +0.00000 +0.00000 -0.00000 Li s -0.19634 -0.19634 +0.00000 +0.00000 -0.00000 -0.00000 -0.00000 Be s -0.30932 -0.30932 -0.00000 +0.00000 -0.00000 +0.00000 +0.00000 B s -0.49492 -0.49492 -0.00000 +0.00000 +0.00000 -0.00000 -0.00000 p -0.30975 -0.30975 +0.00000 +0.00000 -0.00000 -0.00000 +0.00000 C s -0.71212 -0.71217 -0.00001 +0.00000 -0.00000 -0.00004 -0.00005 p -0.40867 -0.40875 +0.00000 +0.00000 -0.00002 -0.00006 -0.00008 N s -0.96341 -0.96341 -0.00002 +0.00000 +0.00001 +0.00001 -0.00000 p -0.51268 -0.51273 +0.00000 +0.00000 -0.00004 -0.00001 -0.00005 O s -1.25196 -1.25202 -0.00004 +0.00000 +0.00000 -0.00002 -0.00005 p -0.61701 -0.61703 +0.00000 +0.00000 -0.00001 -0.00002 -0.00002 F s -1.57598 -1.57606 -0.00007 -0.00000 +0.00000 -0.00000 -0.00007 p -0.72955 -0.72955 +0.00000 +0.00000 +0.00000 +0.00000 +0.00001 Ne s -1.93585 -1.93597 -0.00012 -0.00000 -0.00000 -0.00001 -0.00013 p -0.84979 -0.84987 -0.00000 +0.00000 -0.00000 -0.00009 -0.00009 Na s -0.18234 -0.18234 -0.00000 +0.00000 +0.00000 +0.00000 +0.00000 Mg s -0.25344 -0.25345 -0.00000 +0.00000 -0.00000 -0.00001 -0.00001 Al s -0.39446 -0.39436 -0.00000 -0.00000 +0.00000 +0.00009 +0.00009 p -0.20958 -0.20958 +0.00000 +0.00000 +0.00000 +0.00001 +0.00001 Si s -0.54522 -0.54522 -0.00000 +0.00000 +0.00000 +0.00000 +0.00000 p -0.27967 -0.27969 +0.00000 +0.00000 -0.00001 -0.00001 -0.00002 P s -0.70870 -0.70870 -0.00000 +0.00000 +0.00000 +0.00000 +0.00001 p -0.35307 -0.35309 +0.00000 +0.00001 -0.00003 -0.00000 -0.00002 S s -0.88709 -0.88709 -0.00001 +0.00000 +0.00000 +0.00000 -0.00000 p -0.42658 -0.42659 -0.00000 +0.00001 -0.00001 -0.00001 -0.00001 Cl s -1.07960 -1.07952 -0.00001 -0.00000 -0.00000 +0.00008 +0.00007 p -0.50579 -0.50578 -0.00000 +0.00001 +0.00000 -0.00000 +0.00000 Ar s -1.28659 -1.28661 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 p -0.59034 -0.59033 -0.00000 +0.00002 +0.00000 +0.00000 +0.00001 K s -0.14803 -0.14801 -0.00000 +0.00000 +0.00000 +0.00002 +0.00002 Ca s -0.19631 -0.19631 -0.00000 +0.00000 -0.00000 +0.00000 -0.00000 Sc s -0.21142 -0.21137 -0.00000 -0.00000 +0.00000 +0.00005 +0.00005 d -0.33560 -0.33551 +0.00005 +0.00000 +0.00000 +0.00005 +0.00010 Ti s -0.22369 -0.22361 -0.00000 -0.00000 +0.00002 +0.00007 +0.00008 d -0.39560 -0.39527 +0.00005 +0.00000 +0.00006 +0.00021 +0.00033 V s -0.23463 -0.23456 -0.00001 +0.00000 +0.00002 +0.00006 +0.00007 d -0.44988 -0.44947 +0.00006 +0.00000 +0.00006 +0.00029 +0.00041 Cr s -0.21104 -0.21106 -0.00001 +0.00000 -0.00014 +0.00013 -0.00002 d -0.31518 -0.31454 +0.00003 +0.00001 +0.00017 +0.00043 +0.00064 Mn s -0.25449 -0.25436 -0.00001 +0.00000 +0.00002 +0.00012 +0.00013 d -0.54722 -0.54628 +0.00008 +0.00001 +0.00007 +0.00078 +0.00094 Fe s -0.26375 -0.26370 -0.00001 +0.00000 +0.00001 +0.00005 +0.00005 d -0.59311 -0.59261 +0.00009 +0.00001 +0.00003 +0.00038 +0.00051 Co s -0.27277 -0.27271 -0.00002 +0.00000 +0.00001 +0.00007 +0.00006 d -0.63677 -0.63640 +0.00010 +0.00002 +0.00002 +0.00025 +0.00038 Ni s -0.28155 -0.28151 -0.00002 +0.00000 +0.00000 +0.00006 +0.00004 d -0.67930 -0.67902 +0.00011 +0.00003 +0.00001 +0.00015 +0.00029 Cu s -0.24478 -0.24474 -0.00003 +0.00001 -0.00000 +0.00006 +0.00004 d -0.47973 -0.47967 +0.00004 +0.00007 -0.00000 -0.00005 +0.00006 Zn s -0.29864 -0.29861 -0.00003 +0.00001 +0.00000 +0.00005 +0.00002 d -0.76119 -0.76099 +0.00012 +0.00006 +0.00000 +0.00003 +0.00020 Ga s -0.43429 -0.43430 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 p -0.20713 -0.20713 +0.00000 +0.00003 -0.00000 -0.00002 +0.00001 Ge s -0.57019 -0.57021 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 p -0.26946 -0.26936 -0.00000 +0.00006 +0.00003 +0.00000 +0.00010 As s -0.71212 -0.71215 -0.00000 +0.00000 -0.00002 -0.00001 -0.00003 p -0.33192 -0.33173 +0.00000 +0.00012 +0.00005 +0.00002 +0.00020 Se s -0.86258 -0.86259 -0.00001 -0.00001 -0.00001 +0.00001 -0.00001 p -0.39225 -0.39212 -0.00000 +0.00012 +0.00001 -0.00001 +0.00013 Br s -1.02099 -1.02106 -0.00001 -0.00001 +0.00000 -0.00005 -0.00007 p -0.45616 -0.45598 -0.00000 +0.00016 +0.00000 +0.00002 +0.00018 Kr s -1.18777 -1.18779 -0.00001 -0.00001 +0.00000 -0.00000 -0.00002 p -0.52340 -0.52318 -0.00000 +0.00023 +0.00000 -0.00001 +0.00023 Rb s -0.14005 -0.13986 +0.00000 +0.00000 +0.00000 +0.00018 +0.00018 Sr s -0.18126 -0.18127 -0.00000 +0.00000 -0.00000 -0.00000 -0.00000 Y s -0.20135 -0.20130 -0.00000 -0.00000 -0.00000 +0.00005 +0.00005 d -0.23138 -0.23132 +0.00001 +0.00001 +0.00000 +0.00004 +0.00006 Zr s -0.21537 -0.21528 -0.00000 +0.00000 +0.00002 +0.00007 +0.00009 d -0.28997 -0.28977 +0.00001 +0.00002 +0.00008 +0.00009 +0.00019 Nb s -0.20563 -0.20554 -0.00000 +0.00001 -0.00040 +0.00049 +0.00009 d -0.25380 -0.25351 +0.00000 +0.00003 +0.00031 -0.00007 +0.00028 Mo s -0.21217 -0.21232 -0.00000 +0.00001 -0.00041 +0.00026 -0.00015 d -0.29622 -0.29571 +0.00001 +0.00005 +0.00037 +0.00008 +0.00051 Tc s -0.24551 -0.24537 -0.00000 +0.00001 +0.00006 +0.00008 +0.00013 d -0.45237 -0.45212 +0.00001 +0.00006 +0.00013 +0.00004 +0.00025 Ru s -0.22326 -0.22325 -0.00001 +0.00002 -0.00020 +0.00020 +0.00001 d -0.38150 -0.38139 +0.00001 +0.00010 +0.00014 -0.00013 +0.00011 Rh s -0.22818 -0.22807 -0.00001 +0.00003 -0.00011 +0.00019 +0.00010 d -0.42438 -0.42427 +0.00001 +0.00013 +0.00006 -0.00009 +0.00011 Pd d -0.32809 -0.32781 -0.00000 +0.00028 +0.00000 +0.00001 +0.00029 Ag s -0.23716 -0.23713 -0.00001 +0.00004 +0.00000 +0.00000 +0.00003 d -0.51128 -0.51108 +0.00001 +0.00021 +0.00000 -0.00002 +0.00020 Cd s -0.28145 -0.28148 -0.00001 +0.00003 -0.00000 -0.00004 -0.00003 d -0.72061 -0.72034 +0.00002 +0.00021 +0.00000 +0.00004 +0.00028 In s -0.39655 -0.39660 -0.00000 -0.00004 -0.00000 -0.00000 -0.00005 p -0.19482 -0.19465 +0.00000 +0.00017 +0.00000 -0.00001 +0.00017 Sn s -0.50999 -0.50990 -0.00000 -0.00004 -0.00002 +0.00015 +0.00009 p -0.24802 -0.24784 +0.00000 +0.00031 +0.00008 -0.00021 +0.00018 Sb s -0.62683 -0.62691 -0.00000 -0.00001 -0.00005 -0.00001 -0.00008 p -0.30062 -0.29986 +0.00000 +0.00055 +0.00013 +0.00008 +0.00076 Te s -0.74922 -0.74921 -0.00000 -0.00005 -0.00002 +0.00008 +0.00001 p -0.35039 -0.34979 -0.00000 +0.00060 +0.00003 -0.00002 +0.00061 I s -0.87688 -0.87713 -0.00000 -0.00008 -0.00000 -0.00017 -0.00025 p -0.40274 -0.40184 -0.00000 +0.00077 +0.00000 +0.00012 +0.00089 Xe s -1.01021 -1.00980 -0.00000 -0.00003 -0.00000 +0.00045 +0.00041 p -0.45738 -0.45661 -0.00000 +0.00098 +0.00000 -0.00021 +0.00077 Cs s -0.12824 -0.12761 -0.00000 +0.00000 -0.00000 +0.00063 +0.00063 Ba s -0.16318 -0.16379 +0.00000 +0.00000 -0.00000 -0.00061 -0.00061 Lu s -0.22255 -0.22263 -0.00000 -0.00002 -0.00000 -0.00005 -0.00007 d -0.18748 -0.18727 +0.00001 +0.00019 +0.00000 +0.00001 +0.00021 Hf s -0.23986 -0.23980 -0.00000 +0.00000 +0.00003 +0.00002 +0.00006 d -0.23936 -0.23878 +0.00001 +0.00029 +0.00011 +0.00018 +0.00058 Ta s -0.25421 -0.25413 -0.00000 +0.00003 +0.00006 -0.00001 +0.00008 d -0.28694 -0.28612 +0.00001 +0.00039 +0.00015 +0.00027 +0.00082 W s -0.26688 -0.26681 -0.00000 +0.00005 +0.00008 -0.00006 +0.00007 d -0.33282 -0.33177 +0.00001 +0.00050 +0.00017 +0.00038 +0.00105 Re s -0.27854 -0.27834 -0.00001 +0.00010 +0.00011 -0.00000 +0.00020 d -0.37754 -0.37643 +0.00001 +0.00069 +0.00021 +0.00020 +0.00111 Os s -0.28933 -0.28906 -0.00001 +0.00012 +0.00006 +0.00010 +0.00026 d -0.42269 -0.42176 +0.00001 +0.00080 +0.00011 +0.00002 +0.00093 Ir s -0.29961 -0.29938 -0.00001 +0.00015 +0.00004 +0.00005 +0.00023 d -0.46759 -0.46627 +0.00001 +0.00099 +0.00006 +0.00025 +0.00131 Pt s -0.28444 -0.28403 -0.00001 +0.00034 -0.00018 +0.00027 +0.00042 d -0.41516 -0.41376 +0.00000 +0.00141 +0.00006 -0.00007 +0.00139 Au s -0.29194 -0.29153 -0.00001 +0.00041 +0.00000 +0.00001 +0.00041 d -0.45453 -0.45277 +0.00000 +0.00172 -0.00000 +0.00003 +0.00176 Hg s -0.32830 -0.32808 -0.00001 +0.00027 -0.00000 -0.00005 +0.00022 d -0.60455 -0.60286 +0.00001 +0.00169 +0.00000 -0.00001 +0.00170 -------------------------------------------------------------------------------- avg +0.000002 +0.000130 +0.000013 +0.000054 +0.000199 avg abs +0.000013 +0.000135 +0.000042 +0.000092 +0.000234 -------------------------------------------------------------------------------- s-block avg -0.000001 +0.000000 +0.000000 +0.000019 +0.000018 avg abs +0.000001 +0.000000 +0.000000 +0.000122 +0.000121 p-block avg -0.000007 +0.000080 +0.000002 +0.000003 +0.000078 avg abs +0.000008 +0.000094 +0.000012 +0.000045 +0.000127 d-block avg +0.000010 +0.000196 +0.000025 +0.000103 +0.000334 avg abs +0.000019 +0.000197 +0.000074 +0.000124 +0.000343