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Atomic Reference Data
for Electronic Structure Calculations

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Selenium

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34   Se   [Ar] 3d10 4s2 4p4
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -2398.111440 -2398.134930 -2424.568130 -2424.422236
Ekin = 2395.934307 2395.962682 2477.118890 2468.433596
Ecoul = 1028.192719 1028.331555 1035.936588 1035.314833
Eenuc = -5738.619928 -5738.781414 -5855.395556 -5846.021845
Exc = -83.618538 -83.647752 -82.228052 -82.148820
1s -451.300258 -451.297486
-451.293530		 -457.074584 -457.231761
2s -57.311948 -57.308578
-57.306154		 -58.799215 -58.826153
2p -51.514388 -51.511562
-51.507995		 -52.849599
-51.325968		 -51.846334
3s -7.547186 -7.545513
-7.540250		 -7.793338 -7.796366
3p -5.553517 -5.552210
-5.546204		 -5.748636
-5.533413		 -5.605246
3d -2.011392 -2.011154
-2.002955		 -1.983004
-1.950102		 -1.964091
4s -0.621248 -0.641747
-0.590984		 -0.641075 -0.641257
4p -0.245806 -0.265108
-0.217851		 -0.254215
-0.240036		 -0.244645
34   Se+   [Ar] 3d10 4s2 4p3
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -2397.706082 -2397.770127 -2424.163549 -2424.017817
Ekin = 2395.553491 2395.631210 2476.740243 2468.054730
Ecoul = 1015.437113 1015.738045 1023.153208 1022.531042
Eenuc = -5725.378195 -5725.744156 -5842.128864 -5832.754690
Exc = -83.318491 -83.395226 -81.928136 -81.848898
1s -451.691079 -451.683786
-451.676951		 -457.466166 -457.623339
2s -57.699480 -57.691277
-57.687106		 -59.187515 -59.214457
2p -51.902403 -51.895124
-51.888970		 -53.238425
-51.714729		 -52.235116
3s -7.932997 -7.928083
-7.918974		 -8.179972 -8.183013
3p -5.939254 -5.934975
-5.924559		 -6.135214
-5.919935		 -5.991799
3d -2.396420 -2.393953
-2.379691		 -2.368800
-2.335858		 -2.349879
4s -0.971705 -1.004116
-0.914290		 -0.993561 -0.993787
4p -0.573200 -0.604610
-0.518013		 -0.583938
-0.567236		 -0.572724
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