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Alex Granovsky
gran@classic.chem.msu.su

dihedral groups like Dnd are a bit tricky. The correct input file is as follows:

 $CONTRL SCFTYP=RHF  MULT=1  ICHARG=0 $END
 $BASIS  GBASIS=TZV  $END
 $DATA
 Li8
Dnd       4

LITHIUM     3.0      0.607522059        -1.466687995        -2.116708996
 $END

I have also attached a sample picture showing that X and Y axes
direction is along C2 axes and this why your input file was
not correct.

Kind regards,
Alex Granovsky







On Fri Sep 12 '14 6:16pm, SergeyKassel wrote
--------------------------------------------
>I`m trying to apply D4d symmetry to my molecule, but the number of atoms is doubled.
>It should be square antiprism in the end with 8 atoms.
> The square
>antiprism

>Could you help me to solve this question.

>Here is input file:

> $CONTRL  SCFTYP=UHF  MULT=1  ICHARG=0  UNITS=BOHR  $END
> $BASIS  GBASIS=TZV     $END
> $DATA
>Li8 D4d
>Dnd 4

>Lithium    3.0      0.000  3.000   4.000
> $END

[ This message was edited on Tue Sep 16 '14 at 12:54pm by the author ]