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Example:
CH
in the
B
state from (3a
)
(1b
)
, molecule
in (x,z) plane.
$closed shells
a1 1-2 ( 2 )
b1 1 ( 2 )
$open shells type=1
a1 3 ( 1 )
b2 1 ( 1 )
$roothaan 1
$rohf
3a1-3a1 a = 0 b = 0
1b2-1b2 a = 0 b = 0
3a1-1b2 a = 1 b = -2
TURBOMOLE V5-10