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Example 3:

The 4d9 5s1 3D state of Ni, symmetry I

$closed shells
 a       1-3                                    ( 2 )
 t1      1-2                                    ( 2 )
$open shells type=1
 a       4                                      ( 1 )
 h       1                                      ( 9/5 )
$roothaan         1
$rohf
 4a-4a a = 0     b = 0
 1h-1h a = 80/81 b = 80/81
 4a-1h a =1      b = 10/9

(see basis set catalogue, basis SV.3D requires this input and gives the energy you must get)



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