25      Mn      [Ar] 3d^5 4s^2 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1148.449372     -1148.644093     -1155.294212     -1155.274475
Ekin  =   1146.990867      1147.208134      1167.790159      1165.723342
Ecoul =    485.085158       485.852669       487.295552       487.114939
Eenuc =  -2731.133992     -2732.070736     -2761.529143     -2759.289515
Exc   =    -49.391406       -49.634160       -48.850780       -48.823241


     1s   -233.696912      -233.658011      -235.084990      -235.134005
                           -233.657348                                  

     2s    -26.866646       -26.864191       -27.218209       -27.225557
                            -26.780065                                  

     2p    -23.066297       -23.054637       -23.368254       -23.120578
                            -22.990345       -22.987357                 

     3s     -3.076637        -3.130320        -3.132090        -3.132755
                             -2.948447                                  

     3p     -1.991450        -2.044419        -2.031944        -2.000964
                             -1.866588        -1.985020                 

     3d     -0.266540        -0.315317        -0.261069        -0.258430
                             -0.160655        -0.256699                 

     4s     -0.191136        -0.205962        -0.193818        -0.193836
                             -0.168594                                  

 


25     Mn+      [Ar] 3d^5 4s^1 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1148.135800     -1148.368924     -1154.976857     -1154.957122
Ekin  =   1146.695598      1146.960322      1167.483435      1165.420457
Ecoul =    477.713500       478.541839       479.886812       479.706195
Eenuc =  -2723.342914     -2724.388957     -2753.686712     -2751.450866
Exc   =    -49.201984       -49.482128       -48.660392       -48.632908


     1s   -234.002838      -233.961777      -235.392758      -235.441694
                           -233.959577                                  

     2s    -27.166210       -27.164160       -27.519149       -27.526493
                            -27.077740                                  

     2p    -23.366435       -23.354849       -23.669807       -23.422089
                            -23.288547       -23.288858                 

     3s     -3.380218        -3.432993        -3.437099        -3.437780
                             -3.245944                                  

     3p     -2.295244        -2.347276        -2.337200        -2.306283
                             -2.163429        -2.290345                 

     3d     -0.566550        -0.616111        -0.562544        -0.559873
                             -0.445120        -0.558090                 

     4s     -0.441537        -0.466546        -0.446450        -0.446488
                             -0.378954