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!
! H4 2plus, Singulett
!
$CONTRL SCFTYP=RHF MULT=1 ICHARG=2 RUNTYP=ENERGY
COORD=UNIQUE $END
$SYSTEM TIMLIM=1000 MEMORY=5000000 $END
$BASIS GBASIS=STO NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
H2 2plus, Singulett
DNH 2
H 1.0 0.000 0.500 0.000
H 1.0 0.000 1.500 0.000
$END
ergibt:
ATOM
ATOMIC COORDINATES (BOHR)
CHARGE X
Y
Z
H 1.0 0.0000000000 -0.9448629939 0.0000000000
H 1.0 0.0000000000 0.9448629939 0.0000000000
H 1.0 0.0000000000 -2.8345889816 0.0000000000
H 1.0 0.0000000000 2.8345889816 0.0000000000
d. h. H3--H1--H2--H4
!
! Benzol, S0
!
$CONTRL SCFTYP=RHF MULT=1 RUNTYP=OPTIMIZE
COORD=UNIQUE $END
$SYSTEM TIMLIM=10 MEMORY=6000000 $END
$BASIS GBASIS=N311 NGAUSS=6 $END
$GUESS GUESS=HUCKEL $END
$DATA
Benzene
Dnh 6
C 6.0 0.00000 1.39000 0.00000
H 1.0 0.00000 2.47000 0.00000
$END
ergibt:
ATOM ATOMIC COORDINATES (BOHR)
CHARGE X Y Z
C 6.0 -2.2748054891 1.3133595615 0.0000000000
C 6.0 -2.2748054891 -1.3133595615 0.0000000000
C 6.0 0.0000000000 -2.6267191229 0.0000000000
C 6.0 2.2748054891 -1.3133595615 0.0000000000
C 6.0 2.2748054891 1.3133595615 0.0000000000
C 6.0 0.0000000000 2.6267191229 0.0000000000
H 1.0 -4.0422802576 2.3338115948 0.0000000000
H 1.0 -4.0422802576 -2.3338115948 0.0000000000
H 1.0 0.0000000000 -4.6676231897 0.0000000000
H 1.0 4.0422802576 -2.3338115948 0.0000000000
H 1.0 4.0422802576 2.3338115948 0.0000000000
H 1.0 0.0000000000 4.6676231897 0.0000000000
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