Key to notation
71 Lu [Xe] 4f^14 5d^1 6s^2
LDA LSD RLDA ScRLDA
Etot = -13848.230375 -13848.234767 -14545.319287 -14527.905717
Ekin = 13842.903527 13842.908899 16158.235835 15821.446163
Ecoul = 5575.225315 5575.325406 5721.337470 5704.906130
Eenuc = -32987.406799 -32987.510311 -36159.025837 -35789.285476
Exc = -278.952417 -278.958760 -265.866754 -264.972535
1s -2146.885351 -2146.883867 -2305.481882 -2308.736713
-2146.883885
2s -349.390492 -349.389452 -392.705798 -393.475057
-349.388567
2p -334.330902 -334.329765 -375.160955 -346.712272
-334.329072 -334.593273
3s -78.462398 -78.461003 -89.016139 -89.194032
-78.460866
3p -71.538779 -71.537396 -81.194003 -75.124302
-71.537233 -72.533884
3d -58.592982 -58.591730 -59.172759 -58.153077
-58.591297 -57.271460
4s -15.083370 -15.082157 -17.687532 -17.723533
-15.081670
4p -12.250904 -12.249718 -14.493701 -13.094483
-12.249176 -12.514442
4d -7.113364 -7.112289 -7.239717 -7.036709
-7.111524 -6.876613
4f -0.568096 -0.567934 -0.397273 -0.366994
-0.565349 -0.341167
5s -1.872086 -1.876469 -2.232993 -2.238083
-1.864780
5p -1.111991 -1.117684 -1.346093 -1.165174
-1.103387 -1.093509
5d -0.103686 -0.111317 -0.078660 -0.071136
-0.093727 -0.066682
6s -0.155112 -0.160590 -0.175772 -0.175779
-0.148225
71 Lu+ [Xe] 4f^14 6s^2
LDA LSD RLDA ScRLDA
Etot = -13847.987344 -13847.987344 -14545.116593 -14527.703165
Ekin = 13842.683775 13842.683775 16158.134713 15821.307395
Ecoul = 5551.007309 5551.007309 5698.318737 5681.854107
Eenuc = -32963.011851 -32963.011851 -36135.963050 -35766.152630
Exc = -278.666577 -278.666577 -265.606994 -264.712037
1s -2147.231189 -2147.231189 -2305.808999 -2309.064571
-2147.231189
2s -349.738581 -349.738581 -393.035350 -393.805118
-349.738581
2p -334.678984 -334.678984 -375.490419 -347.042320
-334.678984 -334.922830
3s -78.808222 -78.808222 -89.343441 -89.521821
-78.808222
3p -71.884672 -71.884672 -81.521408 -75.452119
-71.884672 -72.861188
3d -58.939380 -58.939380 -59.500586 -58.481347
-58.939380 -57.599227
4s -15.430168 -15.430168 -18.015714 -18.052193
-15.430168
4p -12.597823 -12.597823 -14.822000 -13.423489
-12.597823 -12.843084
4d -7.460601 -7.460601 -7.568752 -7.366286
-7.460601 -7.205776
4f -0.915053 -0.915053 -0.726565 -0.696705
-0.915053 -0.670382
5s -2.216157 -2.216157 -2.564327 -2.569851
-2.216157
5p -1.449898 -1.449898 -1.673942 -1.491257
-1.449898 -1.418107
6s -0.386794 -0.386794 -0.413783 -0.414003
-0.386794
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