29      Cu      [Ar] 3d^10 4s^1 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1637.785861     -1637.793358     -1650.910397     -1650.858424
Ekin  =   1635.982800      1635.992614      1676.025731      1671.934488
Ecoul =    713.928477       713.999508       717.548365       717.231695
Eenuc =  -3923.329381     -3923.406957     -3980.987851     -3976.573203
Exc   =    -64.367756       -64.378522       -63.496642       -63.451404


     1s   -320.788520      -320.786477      -323.589541      -323.674291
                           -320.785250                                  

     2s    -38.141310       -38.138141       -38.870310       -38.883635
                            -38.139169                                  

     2p    -33.481247       -33.478310       -34.125121       -33.635392
                            -33.478871       -33.376885                 

     3s     -4.057453        -4.054493        -4.182775        -4.183908
                             -4.055457                                  

     3p     -2.609244        -2.606569        -2.706483        -2.643317
                             -2.606982        -2.611527                 

     3d     -0.202272        -0.202474        -0.202240        -0.196202
                             -0.197109        -0.192273                 

     4s     -0.172056        -0.184013        -0.178039        -0.178040
                             -0.153905                                  

 


29     Cu+      [Ar] 3d^10  


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =  -1637.485140     -1637.485140     -1650.601348     -1650.549395
Ekin  =   1635.699597      1635.699597      1675.717144      1671.634363
Ecoul =    704.959430       704.959430       708.499960       708.182917
Eenuc =  -3913.938366     -3913.938366     -3971.486259     -3967.079630
Exc   =    -64.205801       -64.205801       -63.332192       -63.287045


     1s   -321.104866      -321.104866      -323.909291      -323.993901
                           -321.104866                                  

     2s    -38.448413       -38.448413       -39.179972       -39.193297
                            -38.448413                                  

     2p    -33.789211       -33.789211       -34.435727       -33.945922
                            -33.789211       -33.687388                 

     3s     -4.373979        -4.373979        -4.501781        -4.502953
                             -4.373979                                  

     3p     -2.926616        -2.926616        -3.026350        -2.963435
                             -2.926616        -2.931709                 

     3d     -0.518299        -0.518299        -0.521145        -0.515082
                             -0.518299        -0.511066