Key to notation
89 Ac [Rn] 6d^1 7s^2
LDA LSD RLDA ScRLDA
Etot = -23716.496952 -23716.500662 -25713.136323 -25632.721550
Ekin = 23709.594347 23709.599008 30870.784839 29658.268932
Ecoul = 9262.611883 9262.673529 9671.364432 9620.065389
Eenuc = -56286.016507 -56286.081704 -65878.529535 -64535.768942
Exc = -402.686674 -402.691495 -376.756059 -375.286929
1s -3443.110367 -3443.109623 -3897.960030 -3907.380523
-3443.109632
2s -592.622878 -592.622400 -719.545520 -721.959963
-592.621876
2p -572.762700 -572.762168 -693.272445 -607.131247
-572.761751 -575.602165
3s -147.320716 -147.320128 -179.517698 -180.163528
-147.319840
3p -137.654394 -137.653798 -167.576374 -147.967919
-137.653524 -140.671853
3d -119.541743 -119.541194 -121.542157 -118.587738
-119.540823 -115.958328
4s -36.158260 -36.157753 -44.571595 -44.745643
-36.157316
4p -31.761846 -31.761351 -39.244686 -34.199462
-31.760890 -32.338307
4d -23.570610 -23.570149 -23.776608 -23.090599
-23.569619 -22.489310
4f -12.278225 -12.277773 -11.214246 -11.085209
-12.277225 -10.888518
5s -7.713078 -7.713073 -9.572145 -9.618135
-7.711677
5p -6.065110 -6.065102 -7.560786 -6.419988
-6.063715 -5.999442
5d -3.222752 -3.222848 -3.068997 -2.949987
-3.221266 -2.842064
6s -1.196980 -1.201115 -1.485427 -1.494579
-1.191448
6p -0.744524 -0.749893 -0.926213 -0.743495
-0.737722 -0.679081
6d -0.137786 -0.144561 -0.096589 -0.088012
-0.129692 -0.082506
7s -0.126551 -0.130647 -0.149521 -0.149585
-0.121751
LDA LSD RLDA ScRLDA
Etot = -23716.244377 -23716.244377 -25712.941898 -25632.526764
Ekin = 23709.362677 23709.362677 30870.731985 29658.156791
Ecoul = 9237.860477 9237.860477 9648.088322 9596.715329
Eenuc = -56261.029709 -56261.029709 -65855.225932 -64512.333114
Exc = -402.437822 -402.437822 -376.536274 -375.065770
1s -3443.392570 -3443.392570 -3898.223580 -3907.645259
-3443.392570
2s -592.906816 -592.906816 -719.811181 -722.226537
-592.906816
2p -573.046549 -573.046549 -693.537870 -607.397766
-573.046549 -575.867829
3s -147.603910 -147.603910 -179.783030 -180.429700
-147.603910
3p -137.937612 -137.937612 -167.841721 -148.234077
-137.937612 -140.937164
3d -119.825211 -119.825211 -121.807683 -118.854084
-119.825211 -116.223829
4s -36.440818 -36.440818 -44.836549 -45.011419
-36.440818
4p -32.044406 -32.044406 -39.509644 -34.465200
-32.044406 -32.603209
4d -23.853213 -23.853213 -24.041552 -23.356352
-23.853213 -22.754236
4f -12.560817 -12.560817 -11.479160 -11.350935
-12.560817 -11.153422
5s -7.994355 -7.994355 -9.836464 -9.883271
-7.994355
5p -6.346258 -6.346258 -7.825028 -6.684913
-6.346258 -6.263503
5d -3.503543 -3.503543 -3.332861 -3.214632
-3.503543 -3.105865
6s -1.469230 -1.469230 -1.746064 -1.756075
-1.469230
6p -1.011062 -1.011062 -1.183797 -0.998920
-1.011062 -0.932278
7s -0.317047 -0.317047 -0.346878 -0.347491
-0.317047
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