Key to notation
33      As      [Ar] 3d^10 4s^2 4p^3

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 -428.380950 -428.520694 -423.320985 2s -53.093086 -53.081392 -54.393306 -54.416838 -53.078839 2p -47.527869 -47.516835 -48.691835 -47.814343 -47.512845 -47.357671 3s -6.730755 -6.721389 -6.944655 -6.947157 -6.715386 3p -4.851725 -4.842850 -5.020028 -4.897332 -4.835858 -4.835819 3d -1.542767 -1.535750 -1.520434 -1.504886 -1.524956 -1.493623 4s -0.523670 -0.547213 -0.539069 -0.539201 -0.472809 4p -0.197497 -0.220331 -0.203336 -0.196356 -0.150320 -0.192988 33 As+ [Ar] 3d^10 4s^2 4p^2
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 -428.745408 -428.885147 -423.693060 2s -53.453825 -53.449498 -54.754681 -54.778213 -53.447425 2p -47.889055 -47.885279 -49.053697 -48.176163 -47.882046 -47.719476 3s -7.090462 -7.087911 -7.305043 -7.307551 -7.083040 3p -5.211371 -5.209220 -5.380372 -5.257662 -5.203543 -5.196132 3d -1.901607 -1.900935 -1.879930 -1.864368 -1.892207 -1.853082 4s -0.848903 -0.872030 -0.866163 -0.866326 -0.812507 4p -0.498152 -0.520825 -0.506070 -0.497571 -0.462501 -0.493406
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