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Atomic Reference Data
for Electronic Structure Calculations

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Yttrium

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39   Y   [Kr] 4d1 5s2
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -3329.520604 -3329.525142 -3378.030204 -3377.673981
Ekin = 3326.984254 3326.989782 3476.837608 3460.017556
Ecoul = 1384.603788 1384.663406 1398.703210 1397.559798
Eenuc = -7937.187681 -7937.250826 -8151.743067 -8133.552916
Exc = -103.920964 -103.927504 -101.827955 -101.698418
1s -605.631981 -605.630296
-605.630355		 -616.344879 -616.616721
2s -81.789102 -81.788453
-81.786362		 -84.552543 -84.603040
2p -74.803201 -74.802287
-74.800732		 -77.313923
-74.515446		 -75.460167
3s -12.992217 -12.991310
-12.989836		 -13.477985 -13.485139
3p -10.399926 -10.399089
-10.397473		 -10.799420
-10.360925		 -10.506650
3d -5.671499 -5.670962
-5.668732		 -5.610158
-5.531402		 -5.566395
4s -1.697124 -1.702817
-1.688259		 -1.759572 -1.760330
4p -1.024490 -1.031230
-1.014616		 -1.063152
-1.009027		 -1.026671
4d -0.108691 -0.116558
-0.098390		 -0.099743
-0.096514		 -0.097770
5s -0.150727 -0.155925
-0.144191		 -0.155081 -0.155102


39   Y+   [Kr] 5s2
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -3329.271533 -3329.271533 -3377.795087 -3377.438820
Ekin = 3326.758539 3326.758539 3476.653369 3459.819803
Ecoul = 1371.080579 1371.080579 1385.411096 1384.264274
Eenuc = -7923.484849 -7923.484849 -8138.318816 -8120.111887
Exc = -103.625803 -103.625803 -101.540735 -101.411010
1s -605.987944 -605.987944
-605.987944		 -616.693596 -616.965719
2s -82.152632 -82.152632
-82.152632		 -84.909005 -84.959611
2p -75.166067 -75.166067
-75.166067		 -77.669654
-74.871319		 -75.816114
3s -13.352295 -13.352295
-13.352295		 -13.831492 -13.838714
3p -10.760041 -10.760041
-10.760041		 -11.152970
-10.714400		 -10.860217
3d -6.032290 -6.032290
-6.032290		 -5.964289
-5.885502		 -5.920573
4s -2.043541 -2.043541
-2.043541		 -2.101468 -2.102294
4p -1.363796 -1.363796
-1.363796		 -1.398635
-1.343147		 -1.361308
5s -0.380036 -0.380036
-0.380036		 -0.385374 -0.385433
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