# 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

TURBOMOLE 15888