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Atomic Reference Data
for Electronic Structure Calculations

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Aluminum

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13   Al   [Ne] 3s2 3p1
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -241.315573 -241.321156 -241.669323 -241.669101
Ekin = 240.663489 240.670669 241.729117 241.640910
Ecoul = 112.670733 112.705697 112.827267 112.816539
Eenuc = -577.205757 -577.245289 -578.851985 -578.755072
Exc= -17.444038 -17.452233 -17.373722 -17.371477
1s -55.156044 -55.153974
-55.151977		 -55.203760 -55.207393
2s -3.934827 -3.933189
-3.930707		 -3.947002 -3.947304
2p -2.564018 -2.562711
-2.559533		 -2.572513
-2.556326		 -2.562041
3s -0.286883 -0.296278
-0.271934		 -0.287574 -0.287583
3p -0.102545 -0.111247
-0.088843		 -0.102724
-0.102099		 -0.102311


13   Al+   [Ne] 3s2
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -241.100595 -241.100595 -241.454650 -241.454430
Ekin = 240.465904 240.465904 241.532440 241.443918
Ecoul = 108.891108 108.891108 109.048509 109.037674
Eenuc = -573.202596 -573.202596 -574.850793 -574.753471
Exc= -17.255011 -17.255011 -17.184806 -17.182551
1s -55.469346 -55.469346
-55.469346		 -55.516917 -55.520567
2s -4.242354 -4.242354
-4.242354		 -4.254451 -4.254760
2p -2.871962 -2.871962
-2.871962		 -2.880389
-2.864176		 -2.869906
3s -0.547211 -0.547211
-0.547211		 -0.547982 -0.547999
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