Key to notation
12 Mg [Ne] 3s^2
LDA LSD RLDA ScRLDA
Etot = -199.139406 -199.139406 -199.382965 -199.382839
Ekin = 198.541505 198.541505 199.274807 199.215426
Ecoul = 95.673290 95.673290 95.784470 95.777042
Eenuc = -477.899149 -477.899149 -479.041925 -478.976612
Exc = -15.455051 -15.455051 -15.400316 -15.398695
1s -45.973167 -45.973167 -46.002462 -46.005065
-45.973167
2s -2.903746 -2.903746 -2.911524 -2.911715
-2.903746
2p -1.718970 -1.718970 -1.724109 -1.717249
-1.718970 -1.713521
3s -0.175427 -0.175427 -0.175630 -0.175634
-0.175427
12 Mg+ [Ne] 3s^1
LDA LSD RLDA ScRLDA
Etot = -198.843406 -198.855669 -199.086609 -199.086483
Ekin = 198.263199 198.279811 198.995445 198.936460
Ecoul = 91.895741 91.933092 92.002402 91.994997
Eenuc = -473.740438 -473.791357 -474.877417 -474.812511
Exc = -15.261908 -15.277214 -15.207038 -15.205429
1s -46.312649 -46.310363 -46.342401 -46.344989
-46.306945
2s -3.238150 -3.237123 -3.246338 -3.246530
-3.232242
2p -2.052878 -2.052174 -2.058429 -2.051547
-2.046489 -2.047806
3s -0.422702 -0.440366 -0.423225 -0.423234
-0.388421
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