# HF-SCF/SVP
# Triplet-sigma in D2h
#
$coord
0.0 0.0 1.08597397921317 o
0.0 0.0 -1.08597397921317 o
$symmetry d2h
$closed shells
ag 1-3 ( 2 )
b1u 1-2 ( 2 )
b2u 1 ( 2 )
b3u 1 ( 2 )
$open shells type=1
b2g 1 ( 1 )
b3g 1 ( 1 )
$roothaan 1
a = 1 b = 2
$energy SCF SCFKIN SCFPOT
1 -149.4774402750 149.4798706643 -298.9573109393
# Singlet-delta in D2h : xx-yy component
# where x = b2g and y = b3g. In D-infinity-h, b2g and b3g combine to eg.
#
$coord
0.0 0.0 1.08597397921317 o
0.0 0.0 -1.08597397921317 o
$symmetry d2h
$closed shells
ag 1-3 ( 2 )
b1u 1-2 ( 2 )
b2u 1 ( 2 )
b3u 1 ( 2 )
$open shells type=1
b2g 1 ( 1 )
b3g 1 ( 1 )
$roothaan 2
$rohf
1b2g-1b3g a = 0 b = 2
1b2g-1b2g a = 1 b = 0
1b3g-1b3g a = 1 b = 0
$energy SCF SCFKIN SCFPOT
1 -149.4297623516 149.4298351805 -298.8595975321
# Singlet-delta in D2h : xy+yx component
# (an example of the general type: [xy]-singlet)
# where in D2h x = b2g and y = b3g are of different symmetry.
# In D-infinity-h, b2g and b3g combine to eg; see the reference
# calculation in D3d above.
#
$coord
0.0 0.0 1.08597397921317 o
0.0 0.0 -1.08597397921317 o
$symmetry d2h
$closed shells
ag 1-3 ( 2 )
b1u 1-2 ( 2 )
b2u 1 ( 2 )
b3u 1 ( 2 )
$open shells type=1
b2g 1 ( 1 )
b3g 1 ( 1 )
$roothaan 2
$rohf
1b2g-1b3g a = 1 b = -2
1b2g-1b2g a = 0 b = 0
1b3g-1b3g a = 0 b = 0
$energy SCF SCFKIN SCFPOT
1 -149.4297623501 149.4298391833 -298.8596015334