COORD=CART
!
! H4 3plus
!
$CONTRL SCFTYP=ROHF MULT=2 ICHARG=3 RUNTYP=ENERGY
COORD=CART $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2 3plus
DNH 2
H 1.0 0.000 0.000 -1.500
H 1.0 0.000 0.000 -0.500
H 1.0 0.000 0.000 0.500
H 1.0 0.000 0.000 1.500
$END
ergibt:
ATOM
ATOMIC COORDINATES (BOHR)
CHARGE X
Y
Z
H 1.0 0.0000000000 0.0000000000
2.8345889816
H 1.0 0.0000000000 0.0000000000
-2.8345889816
H 1.0 0.0000000000 0.0000000000
0.9448629939
H 1.0 0.0000000000 0.0000000000
-0.9448629939