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 0.37500 -0.00000 0.00000 -0.00000 -0.00000 3d(1) 2D 0.44444 0.44444 0.00000 0.00000 -0.00000 0.00000 He 1s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1s(1)2p(1) 3P 0.73024 0.73078 0.00061 0.00000 -0.00007 0.00053 1s(1)3d(1) 3D 0.80611 0.80666 0.00062 0.00000 -0.00007 0.00055 Li 2s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2p(1) 2P 0.06766 0.06768 0.00002 0.00000 0.00000 0.00002 3d(1) 2D 0.14075 0.14077 0.00001 -0.00000 0.00000 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 0.05950 -0.00205 -0.00001 0.00005 -0.00202 2s(1)3d(1) 3D 0.23888 0.23901 0.00015 -0.00000 -0.00002 0.00013 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 0.07623 -0.00196 0.00007 -0.00028 -0.00217 2s(2)3d(1) 2D 0.23531 0.23579 0.00050 -0.00003 0.00001 0.00048 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 0.08541 -0.00541 0.00013 0.00129 -0.00400 2s(2)2p(1)3d(1) 3F 0.34017 0.34013 0.00062 -0.00009 -0.00058 -0.00005 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 0.40893 -0.00297 -0.00029 -0.00046 -0.00372 2s(2)2p(2)3d(1) 4F 0.45647 0.45709 0.00064 -0.00005 0.00003 0.00062 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 0.38040 -0.00008 0.00008 -0.00046 -0.00045 2s(1)2p(5) 3P 0.62549 0.62624 0.00025 -0.00028 0.00078 0.00075 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 0.52210 0.00027 0.00004 -0.00022 0.00010 2s(1)2p(6) 2S 0.87811 0.88297 0.00508 -0.00035 0.00013 0.00486 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 0.67409 0.00054 -0.00000 0.00014 0.00067 2s(1)2p(6)3d(1) 3D 1.75654 1.76080 0.00474 -0.00025 -0.00024 0.00426 Na 3s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3p(1) 2P 0.07250 0.07264 0.00016 -0.00000 -0.00002 0.00013 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 0.06716 -0.00076 -0.00005 0.00004 -0.00077 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 0.08489 -0.00080 0.00001 -0.00016 -0.00096 3s(2)3d(1) 2D 0.14408 0.14436 0.00023 -0.00001 0.00006 0.00028 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 0.08895 -0.00231 0.00006 -0.00012 -0.00237 3s(2)3p(1)3d(1) 3F 0.21458 0.21476 0.00017 -0.00004 0.00005 0.00018 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 0.30078 0.00035 -0.00008 -0.00011 0.00016 3s(1)3p(4) 4P 0.30226 0.30288 0.00072 -0.00001 -0.00009 0.00062 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 0.26585 -0.00139 -0.00004 0.00013 -0.00130 3s(1)3p(5) 3P 0.42603 0.42665 0.00088 0.00007 -0.00033 0.00062 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 0.37347 0.00013 -0.00008 0.00009 0.00013 3s(1)3p(6) 2S 0.56531 0.56687 0.00175 0.00013 -0.00031 0.00157 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 0.48370 0.00136 -0.00014 0.00004 0.00126 3s(1)3p(6)3d(1) 3D 1.15972 1.16204 0.00257 -0.00009 -0.00016 0.00232 K 4s(1) 2S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4p(1) 2P 0.05164 0.05165 0.00027 -0.00000 -0.00027 0.00000 3d(1) 2D 0.08908 0.08928 0.00028 -0.00000 -0.00007 0.00021 Ca 4s(2) 1S 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4s(1)4p(1) 3P 0.03942 0.03792 -0.00138 -0.00010 -0.00002 -0.00150 3d(1)4s(1) 3D 0.08093 0.07905 -0.00135 -0.00064 0.00012 -0.00187 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 0.04332 0.00419 0.00167 0.00053 0.00639 4s(2)4p(1) 2P 0.10404 0.12822 0.02396 0.00013 0.00010 0.02418 4s(1)4p(2) 4P 0.14746 0.17369 0.02591 -0.00031 0.00064 0.02624 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 0.02647 0.00280 0.00125 0.00258 0.00663 3d(3)4p(1) 5G 0.17184 0.18261 0.00700 0.00124 0.00253 0.01077 3d(4) 5D 0.15638 0.17825 0.01321 0.00264 0.00602 0.02187 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 0.01037 0.00141 0.00097 0.00344 0.00582 3d(4)4p(1) 6F 0.20932 0.22028 0.00640 0.00096 0.00360 0.01096 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 0.06457 0.01784 -0.00002 0.00019 0.01801 3d(6) 5D 0.25806 0.26300 0.00268 0.00034 0.00192 0.00494 3d(5)4p(1) 7P 0.30255 0.30279 -0.00009 0.00011 0.00022 0.00025 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 0.12685 0.00030 0.00069 0.00357 0.00456 3d(6)4p(1) 6F 0.35699 0.36666 0.00538 0.00069 0.00360 0.00967 3d(7) 4F 0.33643 0.35762 0.01079 0.00146 0.00894 0.02120 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 0.07125 0.00227 0.00046 0.00247 0.00521 3d(7)4p(1) 5G 0.26436 0.27389 0.00655 0.00047 0.00251 0.00953 3d(8) 3F 0.27420 0.29425 0.01236 0.00105 0.00664 0.02005 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 0.06209 0.00360 0.00034 0.00198 0.00592 3d(8)4p(1) 4G 0.21304 0.22222 0.00705 0.00035 0.00178 0.00918 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 0.05425 0.00472 0.00025 0.00239 0.00737 3d(9)4p(1) 3F 0.15772 0.16749 0.00740 0.00026 0.00210 0.00977 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 0.02034 0.00565 0.00005 0.00097 0.00668 3d(10)4p(1) 2P 0.11231 0.11147 -0.00097 0.00004 0.00009 -0.00083 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 0.09646 -0.00069 0.00004 -0.00001 -0.00065 3d(9)4s(2)4p(1) 3F 0.36058 0.37295 0.01079 0.00003 0.00155 0.01237 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 0.11173 -0.00046 -0.00014 -0.00004 -0.00064 4p(3) 4S 0.41280 0.41581 0.00343 -0.00027 -0.00015 0.00300 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 0.11240 -0.00179 -0.00016 -0.00012 -0.00206 4s(2)4p(1)4d(1) 3F - 0.20605 - - - - 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 0.31129 0.00090 -0.00004 -0.00085 0.00002 4s(2)4p(2)4d(1) 4F - 0.28498 - - - - 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 0.41676 0.00103 -0.00008 -0.00028 0.00067 4s(2)4p(3)4d(1) 5D 0.24482 0.24347 -0.00147 -0.00003 0.00015 -0.00135 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 0.53124 0.00163 -0.00010 -0.00013 0.00140 4s(2)4p(4)4d(1) 4F 0.33496 0.33477 -0.00023 0.00001 0.00004 -0.00019 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 0.42537 0.00074 -0.00002 -0.00000 0.00071 4s(1)4p(6)4d(1) 3D 1.04455 1.04679 0.00193 -0.00004 0.00035 0.00224 -------------------------------------------------------------------------------- avg 0.00252 0.00016 0.00078 0.00346 abs avg 0.00322 0.00027 0.00093 0.00418