22      Ti      [Ar] 3d^2 4s^2 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =   -847.277216      -847.303463      -851.162463      -851.153978
Ekin  =    846.050533       846.080558       857.825375       856.687119
Ecoul =    355.232355       355.394778       356.620978       356.511854
Eenuc =  -2008.740849     -2008.923404     -2026.150639     -2024.912351
Exc   =    -39.819256       -39.855395       -39.458177       -39.440599


     1s   -177.276643      -177.267886      -178.025322      -178.055629
                           -177.267959                                  

     2s    -19.457901       -19.459217       -19.642824       -19.647115
                            -19.436951                                  

     2p    -16.285339       -16.284261       -16.439503       -16.302981
                            -16.267021       -16.228623                 

     3s     -2.258007        -2.280397        -2.284637        -2.285010
                             -2.218929                                  

     3p     -1.422947        -1.445186        -1.441054        -1.425014
                             -1.384658        -1.416663                 

     3d     -0.170010        -0.190033        -0.165803        -0.164740
                             -0.137659        -0.164085                 

     4s     -0.167106        -0.174774        -0.168574        -0.168588
                             -0.156623                                  

 


22     Ti+      [Ar] 3d^2 4s^1 


             LDA              LSD             RLDA             ScRLDA     
 
Etot  =   -847.002868      -847.050712      -850.886073      -850.877587
Ekin  =    845.792637       845.850716       857.561313       856.425137
Ecoul =    349.470572       349.639502       350.843715       350.734681
Eenuc =  -2002.615317     -2002.832921     -2020.001722     -2018.765567
Exc   =    -39.650760       -39.708009       -39.289379       -39.271839


     1s   -177.550278      -177.541423      -178.299896      -178.330152
                           -177.539991                                  

     2s    -19.726479       -19.729367       -19.912055       -19.916340
                            -19.704909                                  

     2p    -16.554375       -16.554624       -16.709212       -16.572660
                            -16.535436       -16.498300                 

     3s     -2.528003        -2.552270        -2.555314        -2.555694
                             -2.485416                                  

     3p     -1.692886        -1.717152        -1.711705        -1.695678
                             -1.650279        -1.687323                 

     3d     -0.433219        -0.457827        -0.429583        -0.428476
                             -0.389658        -0.427777                 

     4s     -0.386279        -0.405716        -0.388925        -0.388952
                             -0.347763