Key to notation
20      Ca      [Ar] 4s^2

LDA LSD RLDA ScRLDA Etot = -675.742283 -675.742283 -678.279346 -678.274863 Ekin = 674.657334 674.657334 682.333976 681.609187 Ecoul = 285.206130 285.206130 286.211793 286.138343 Eenuc = -1601.463209 -1601.463209 -1612.948417 -1612.158072 Exc = -34.142538 -34.142538 -33.876698 -33.864321 1s -143.935181 -143.935181 -144.401277 -144.422265 -143.935181 2s -15.046905 -15.046905 -15.158072 -15.160856 -15.046905 2p -12.285376 -12.285376 -12.375249 -12.288201 -12.285376 -12.240515 3s -1.706331 -1.706331 -1.719212 -1.719414 -1.706331 3p -1.030572 -1.030572 -1.038068 -1.028676 -1.030572 -1.023799 4s -0.141411 -0.141411 -0.141884 -0.141890 -0.141411 20 Ca+ [Ar] 4s^1
LDA LSD RLDA ScRLDA Etot = -675.505938 -675.514035 -678.042186 -678.037702 Ekin = 674.436293 674.447544 682.110506 681.386551 Ecoul = 280.241718 280.278826 281.231120 281.157598 Eenuc = -1596.202334 -1596.248611 -1607.668472 -1606.878876 Exc = -33.981615 -33.991795 -33.715340 -33.702976 1s -144.195299 -144.193738 -144.662307 -144.683280 -144.192355 2s -15.305897 -15.304453 -15.417917 -15.420705 -15.303067 2p -12.544451 -12.542953 -12.635172 -12.548122 -12.541647 -12.500429 3s -1.961510 -1.961442 -1.975247 -1.975458 -1.957871 3p -1.284531 -1.285048 -1.292889 -1.283452 -1.280251 -1.278538 4s -0.335571 -0.347687 -0.336754 -0.336768 -0.314890
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