24      Cr      [Ar] 3d^5 4s^1 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1042.030238     -1042.218348     -1047.738289     -1047.723197
Ekin  =   1040.642716      1040.859934      1057.972206      1056.270005
Ecoul =    441.867987       442.886110       443.665838       443.512785
Eenuc =  -2478.305541     -2479.487016     -2503.620900     -2501.774322
Exc   =    -46.235400       -46.477376       -45.755433       -45.731664


     1s   -213.881191      -213.832160      -215.028330      -215.070201
                           -213.831065                                  

     2s    -24.113457       -24.093755       -24.405800       -24.411958
                            -24.028398                                  

     2p    -20.526273       -20.499415       -20.776016       -20.570871
                            -20.449201       -20.460135                 

     3s     -2.649085        -2.678532        -2.697331        -2.697883
                             -2.522901                                  

     3p     -1.654230        -1.683565        -1.689735        -1.664941
                             -1.530054        -1.652130                 

     3d     -0.118123        -0.146363        -0.117045        -0.115300
                             -0.011316        -0.114177                 

     4s     -0.150445        -0.166559        -0.153614        -0.153632
                             -0.094148                                  

 


24     Cr+      [Ar] 3d^5  


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1041.772799     -1041.944126     -1047.476660     -1047.461573
Ekin  =   1040.399836      1040.593783      1057.716659      1056.018697
Ecoul =    435.820759       436.659731       437.597234       437.444433
Eenuc =  -2471.887306     -2472.870432     -2497.165183     -2495.323031
Exc   =    -46.106087       -46.327208       -45.625369       -45.601672


     1s   -214.141591      -214.099607      -215.290079      -215.331849
                           -214.099777                                  

     2s    -24.364446       -24.352162       -24.657619       -24.663763
                            -24.285555                                  

     2p    -20.778141       -20.758530       -21.028764       -20.823552
                            -20.707584       -20.712813                 

     3s     -2.908336        -2.947057        -2.957299        -2.957859
                             -2.788182                                  

     3p     -1.914601        -1.953053        -1.950848        -1.926185
                             -1.796930        -1.913427                 

     3d     -0.375577        -0.411210        -0.375449        -0.373654
                             -0.274618        -0.372476