21      Sc      [Ar] 3d^1 4s^2 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =   -758.679275      -758.685248      -761.836473      -761.830251
Ekin  =    757.525200       757.532115       767.085779       766.171674
Ecoul =    318.555762       318.605740       319.734188       319.643878
Eenuc =  -1797.853811     -1797.907745     -1812.061408     -1811.065621
Exc   =    -36.906426       -36.915357       -36.595031       -36.580182


     1s   -160.184109      -160.181357      -160.779385      -160.804757
                           -160.181459                                  

     2s    -17.206464       -17.207840       -17.351551       -17.355047
                            -17.199024                                  

     2p    -14.240006       -14.240439       -14.359346       -14.249684
                            -14.233577       -14.189749                 

     3s     -1.988378        -1.999553        -2.007904        -2.008193
                             -1.972003                                  

     3p     -1.233165        -1.244357        -1.245827        -1.233386
                             -1.216970        -1.226899                 

     3d     -0.131080        -0.141137        -0.127263        -0.126547
                             -0.117270        -0.126132                 

     4s     -0.156478        -0.160962        -0.157538        -0.157550
                             -0.150882                                  

 


21     Sc+      [Ar] 3d^1 4s^1 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =   -758.421520      -758.442642      -761.577231      -761.571009
Ekin  =    757.283209       757.310367       766.839303       765.926717
Ecoul =    313.264138       313.325909       314.430672       314.340443
Eenuc =  -1792.224524     -1792.310123     -1806.414445     -1805.420227
Exc   =    -36.744343       -36.768796       -36.432761       -36.417941


     1s   -160.448005      -160.444903      -161.044031      -161.069365
                           -160.443543                                  

     2s    -17.466470       -17.468581       -17.612099       -17.615591
                            -17.457786                                  

     2p    -14.500362       -14.501351       -14.620256       -14.510573
                            -14.492708       -14.450635                 

     3s     -2.248011        -2.260896        -2.268098        -2.268393
                             -2.228265                                  

     3p     -1.492431        -1.505635        -1.505682        -1.493232
                             -1.472120        -1.486731                 

     3d     -0.380828        -0.396120        -0.377331        -0.376562
                             -0.356609        -0.376103                 

     4s     -0.363506        -0.380039        -0.365454        -0.365476
                             -0.333713