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Example 2:

The $ 4d^5 5s^1$ $ ^7$S state of Mo, symmetry $ I$ (see Section 6.3.3) can also be done as follows.

$roothaan         1
$rohf
5a-5a      a = 0      b = 0
5a-2h      a = 1      b = 2
2h-2h      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 )

The shells $ 5s$ and $ 4d$ have now been made inequivalent. Result is identical to 6.3.3 which is also more efficient.



TURBOMOLE