next up previous contents index
Next: Two-electron singlet coupling Up: A Half-filled shell and Previous: A Half-filled shell and   Contents   Index


Example:

The 4d5 5s1 7S state of Mo, treated in symmetry I
$roothaan         1
  a = 1      b = 2
$closed shells
  a      1-4                                    ( 2 )
  t1     1-3                                    ( 2 )
  h      1                                      ( 2 )
$open shells type=1
  a      5                                      ( 1 )
  h      2                                      ( 1 )



TURBOMOLE