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Atomic Reference Data
for Electronic Structure Calculations

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Arsenic

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33   As   [Ar] 3d10 4s2 4p3
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -2232.534978 -2232.587154 -2255.727328 -2255.607224
Ekin = 2230.434545 2230.498886 2301.515332 2293.982566
Ecoul = 960.716547 961.107904 967.480227 966.934286
Eenuc = -5344.042750 -5344.483402 -5446.352337 -5438.224764
Exc = -79.643321 -79.710543 -78.370550 -78.299312
1s -423.336658 -423.325636
-423.320985		 -428.380950 -428.520694
2s -53.093086 -53.081392
-53.078839		 -54.393306 -54.416838
2p -47.527869 -47.516835
-47.512845		 -48.691835
-47.357671		 -47.814343
3s -6.730755 -6.721389
-6.715386		 -6.944655 -6.947157
3p -4.851725 -4.842850
-4.835858		 -5.020028
-4.835819		 -4.897332
3d -1.542767 -1.535750
-1.524956		 -1.520434
-1.493623		 -1.504886
4s -0.523670 -0.547213
-0.472809		 -0.539069 -0.539201
4p -0.197497 -0.220331
-0.150320		 -0.203336
-0.192988		 -0.196356


33   As+   [Ar] 3d10 4s2 4p2
Energy   LDA     LSD     RLDA     ScRLDA
Etot = -2232.191477 -2232.220332 -2255.384680 -2255.264694
Ekin = 2230.113594 2230.149154 2301.196844 2293.663617
Ecoul = 949.156013 949.311225 955.896639 955.350526
Eenuc = -5332.082748 -5332.267119 -5434.372405 -5426.244312
Exc = -79.378336 -79.413591 -78.105758 -78.034525
1s -423.700484 -423.696818
-423.693060		 -428.745408 -428.885147
2s -53.453825 -53.449498
-53.447425		 -54.754681 -54.778213
2p -47.889055 -47.885279
-47.882046		 -49.053697
-47.719476		 -48.176163
3s -7.090462 -7.087911
-7.083040		 -7.305043 -7.307551
3p -5.211371 -5.209220
-5.203543		 -5.380372
-5.196132		 -5.257662
3d -1.901607 -1.900935
-1.892207		 -1.879930
-1.853082		 -1.864368
4s -0.848903 -0.872030
-0.812507		 -0.866163 -0.866326
4p -0.498152 -0.520825
-0.462501		 -0.506070
-0.493406		 -0.497571
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