All energies in Hartree units. Excitation energies for atoms, from all-electron (AE) and pseudopotential (PP) calculations. Columns 1 & 2 show the excitation energies obtained from AE-HF calculations (with no relativistic correction) and PP-HF calculations with ls-coupling. err-1 Error inherant in pseudopotential err-2 Error due to localisation err-3 Error due to imperfect parameterisation err-tot Total error Configuration Term AE-HF PP-ls err-1 err-2 err-3 err-tot -------------------------------------------------------------------------------- H 1s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2p(1) 2P 0.37500 0.37501 -0.00000 0.00000 0.00001 0.00001 3d(1) 2D 0.44444 0.44445 0.00000 0.00000 0.00001 0.00001 He 1s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1s(1)2p(1) 3P 0.73024 0.73087 0.00061 0.00000 0.00002 0.00063 1s(1)3d(1) 3D 0.80611 0.80675 0.00062 0.00000 0.00003 0.00065 Li 2s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2p(1) 2P 0.06766 0.06769 0.00002 0.00000 0.00001 0.00003 3d(1) 2D 0.14075 0.14077 0.00001 -0.00000 0.00001 0.00002 Be 2s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(1)2p(1) 3P 0.06152 0.05944 -0.00205 -0.00001 -0.00001 -0.00208 2s(1)3d(1) 3D 0.23888 0.23904 0.00015 -0.00000 0.00001 0.00016 B 2s(2)2p(1) 2P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(1)2p(2) 4P 0.07840 0.07682 -0.00196 0.00007 0.00031 -0.00158 2s(2)3d(1) 2D 0.23531 0.23583 0.00050 -0.00003 0.00004 0.00051 C 2s(2)2p(2) 3P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(1)2p(3) 5S 0.08940 0.08412 -0.00541 0.00013 -0.00000 -0.00528 2s(2)2p(1)3d(1) 3F 0.34017 0.34066 0.00062 -0.00009 -0.00004 0.00049 N 2s(2)2p(3) 4S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(1)2p(4) 4P 0.41265 0.41001 -0.00297 -0.00029 0.00063 -0.00263 2s(2)2p(2)3d(1) 4F 0.45647 0.45695 0.00064 -0.00005 -0.00011 0.00048 O 2s(2)2p(4) 3P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(2)2p(3)3d(1) 5D 0.38085 0.38122 -0.00008 0.00008 0.00036 0.00036 2s(1)2p(5) 3P 0.62549 0.62543 0.00025 -0.00028 -0.00003 -0.00006 F 2s(2)2p(5) 2P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(2)2p(4)3d(1) 4F 0.52200 0.52225 0.00027 0.00004 -0.00007 0.00025 2s(1)2p(6) 2S 0.87811 0.88283 0.00508 -0.00035 -0.00000 0.00472 Ne 2s(2)2p(6) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2s(2)2p(5)3d(1) 3F 0.67342 0.67356 0.00054 -0.00000 -0.00040 0.00014 2s(1)2p(6)3d(1) 3D 1.75654 1.76111 0.00474 -0.00025 0.00007 0.00457 Na 3s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3p(1) 2P 0.07250 0.07268 0.00016 -0.00000 0.00002 0.00018 3d(1) 2D 0.12628 0.12644 0.00015 -0.00000 -0.00000 0.00015 Mg 3s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(1)3p(1) 3P 0.06792 0.06713 -0.00076 -0.00005 0.00001 -0.00079 3s(1)3d(1) 3D 0.18431 0.18451 0.00017 0.00003 0.00001 0.00020 Al 3s(2)3p(1) 2P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(1)3p(2) 4P 0.08584 0.08505 -0.00080 0.00001 -0.00000 -0.00079 3s(2)3d(1) 2D 0.14408 0.14430 0.00023 -0.00001 -0.00000 0.00022 Si 3s(2)3p(2) 3P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(1)3p(3) 5S 0.09132 0.08898 -0.00231 0.00006 -0.00010 -0.00234 3s(2)3p(1)3d(1) 3F 0.21458 0.21477 0.00017 -0.00004 0.00006 0.00019 P 3s(2)3p(3) 4S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(2)3p(2)3d(1) 4F 0.30062 0.30083 0.00035 -0.00008 -0.00006 0.00021 3s(1)3p(4) 4P 0.30226 0.30305 0.00072 -0.00001 0.00007 0.00079 S 3s(2)3p(4) 3P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(2)3p(3)3d(1) 5D 0.26715 0.26576 -0.00139 -0.00004 0.00004 -0.00139 3s(1)3p(5) 3P 0.42603 0.42695 0.00088 0.00007 -0.00002 0.00093 Cl 3s(2)3p(5) 2P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(2)3p(4)3d(1) 4F 0.37334 0.37342 0.00013 -0.00008 0.00004 0.00008 3s(1)3p(6) 2S 0.56531 0.56712 0.00175 0.00013 -0.00006 0.00181 Ar 3s(2)3p(6) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3s(2)3p(5)3d(1) 3F 0.48244 0.48367 0.00136 -0.00014 0.00001 0.00123 3s(1)3p(6)3d(1) 3D 1.15972 1.16224 0.00257 -0.00009 0.00004 0.00252 K 4s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4p(1) 2P 0.05164 0.05194 0.00027 -0.00000 0.00002 0.00030 3d(1) 2D 0.08908 0.08939 0.00028 -0.00000 0.00004 0.00032 Ca 4s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(1) 3P 0.03942 0.03803 -0.00138 -0.00010 0.00010 -0.00138 3d(1)4s(1) 3D 0.08093 0.07923 -0.00135 -0.00064 0.00030 -0.00170 Sc 3d(1)4s(2) 2D 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(2)4s(1) 4F 0.03693 0.04204 0.00419 0.00167 -0.00076 0.00511 4s(2)4p(1) 2P 0.10404 0.12802 0.02396 0.00013 -0.00010 0.02399 4s(1)4p(2) 4P 0.14746 0.17276 0.02591 -0.00031 -0.00029 0.02531 Ti 3d(2)4s(2) 3F 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(3)4s(1) 5F 0.01984 0.02433 0.00280 0.00125 0.00043 0.00448 3d(3)4p(1) 5G 0.17184 0.18029 0.00700 0.00124 0.00021 0.00845 3d(4) 5D 0.15638 0.17317 0.01321 0.00264 0.00095 0.01679 V 3d(3)4s(2) 4F 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(4)4s(1) 6D 0.00456 0.00655 0.00141 0.00097 -0.00038 0.00199 3d(4)4p(1) 6F 0.20932 0.21599 0.00640 0.00096 -0.00069 0.00668 Cr 3d(5)4s(1) 7S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(4)4s(2) 5D 0.04656 0.06435 0.01784 -0.00002 -0.00003 0.01779 3d(6) 5D 0.25806 0.26331 0.00268 0.00034 0.00222 0.00524 3d(5)4p(1) 7P 0.30255 0.30371 -0.00009 0.00011 0.00115 0.00117 Mn 3d(5)4s(2) 6S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(6)4s(1) 6D 0.12229 0.12352 0.00030 0.00069 0.00024 0.00123 3d(6)4p(1) 6F 0.35699 0.36358 0.00538 0.00069 0.00052 0.00659 3d(7) 4F 0.33643 0.34979 0.01079 0.00146 0.00111 0.01336 Fe 3d(6)4s(2) 5D 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(7)4s(1) 5F 0.06605 0.06988 0.00227 0.00046 0.00109 0.00383 3d(7)4p(1) 5G 0.26436 0.27288 0.00655 0.00047 0.00150 0.00852 3d(8) 3F 0.27420 0.29077 0.01236 0.00105 0.00316 0.01657 Co 3d(7)4s(2) 4F 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(8)4s(1) 4F 0.05617 0.06125 0.00360 0.00034 0.00114 0.00508 3d(8)4p(1) 4G 0.21304 0.22141 0.00705 0.00035 0.00096 0.00837 Ni 3d(8)4s(2) 3F 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(9)4s(1) 3D 0.04688 0.05295 0.00472 0.00025 0.00109 0.00607 3d(9)4p(1) 3F 0.15772 0.16646 0.00740 0.00026 0.00107 0.00874 Cu 3d(10)4s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(9)4s(2) 2D 0.01366 0.01943 0.00565 0.00005 0.00006 0.00576 3d(10)4p(1) 2P 0.11231 0.11124 -0.00097 0.00004 -0.00015 -0.00107 Zn 3d(10)4s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3d(10)4s(1)4p(1) 3P 0.09712 0.09693 -0.00069 0.00004 0.00046 -0.00019 3d(9)4s(2)4p(1) 3F 0.36058 0.37299 0.01079 0.00003 0.00159 0.01242 Ga 4s(2)4p(1) 2P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(2) 4P 0.11237 0.11183 -0.00046 -0.00014 0.00006 -0.00054 4p(3) 4S 0.41280 0.41605 0.00343 -0.00027 0.00009 0.00325 Ge 4s(2)4p(2) 3P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(3) 5S 0.11447 0.11243 -0.00179 -0.00016 -0.00010 -0.00204 4s(2)4p(1)4d(1) 3F - 0.20601 - - - - As 4s(2)4p(3) 4S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(4) 4P 0.31127 0.31224 0.00090 -0.00004 0.00010 0.00097 4s(2)4p(2)4d(1) 4F - 0.28472 - - - - Se 4s(2)4p(4) 3P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(5) 3P 0.41609 0.41718 0.00103 -0.00008 0.00014 0.00109 4s(2)4p(3)4d(1) 5D 0.24482 0.24322 -0.00147 -0.00003 -0.00010 -0.00160 Br 4s(2)4p(5) 2P 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(6) 2S 0.52984 0.53139 0.00163 -0.00010 0.00002 0.00155 4s(2)4p(4)4d(1) 4F 0.33496 0.33467 -0.00023 0.00001 -0.00006 -0.00029 Kr 4s(2)4p(6) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(2)4p(5)4d(1) 3F 0.42466 0.42538 0.00074 -0.00002 0.00000 0.00071 4s(1)4p(6)4d(1) 3D 1.04455 1.04640 0.00193 -0.00004 -0.00004 0.00185 -------------------------------------------------------------------------------- avg 0.00252 0.00016 0.00024 0.00292 abs avg 0.00322 0.00027 0.00034 0.00361