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Atomic Reference Data
for Electronic Structure Calculations


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Carbon

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ASCII text
6   C   [He] 2s2 2p2

Energy   LDA     LSD     RLDA     ScRLDA

Etot = -37.425749 -37.470031 -37.434171 -37.434170
Ekin = 37.190391 37.242662 37.215681 37.213317
Ecoul = 17.627997 17.722784 17.632308 17.631889
Eenuc = -87.515412 -87.646436 -87.559852 -87.557199
Exc = -4.728724 -4.789041 -4.722308 -4.722177

1s -9.947718 -9.940546
-9.905802
-9.945976 -9.946149
2s -0.500866 -0.531276
-0.435066
-0.501081 -0.501090
2p -0.199186 -0.227557
-0.139285
-0.199322
-0.198996
-0.199111



6   C+   [He] 2s2 2p1

Energy   LDA     LSD     RLDA     ScRLDA

Etot = -37.021849 -37.037413 -37.030361 -37.030361
Ekin = 36.812417 36.830755 36.837978 36.835503
Ecoul = 14.910519 14.932095 14.914881 14.914418
Eenuc = -84.338374 -84.374377 -84.383235 -84.380441
Exc = -4.406410 -4.425885 -4.399984 -4.399841

1s -10.499920 -10.504710
-10.481542
-10.498106 -10.498293
2s -0.940540 -0.966338
-0.903837
-0.940794 -0.940809
2p -0.629402 -0.655300
-0.592747
-0.629601
-0.629165
-0.629324

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