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Re: Using ZMT for diatomic calculations.

Davide Vanossi
vanossi.davide@unimore.it


Dear Grigory,
            for some reason (Alex can certainly explain the motivation) it seems to be necessary, considering diatomics in internals, add to the CONTRL group  the NZVAR=1 keyword and the $ZMAT group ($ZMAT izmat(1)=1,1,2 $end) to the input file.
Best regards,

   Davide Vanossi

On Mon Nov 1 '10 9:54pm, Grigory wrote
--------------------------------------
>Hello! I'm new to firefly and I have encountered a problem. I have a problem with ZMT in case of systems with only two atoms (i.e. only one internal coordinate). Consider some very simple example:

> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE $END
> $SYSTEM MWORDS=60 $END
> $BASIS GBASIS=N21 NGAUSS=3 $END
> $DATA
>O-O
>C1
>O 8 0.0 0.0 0.0
>O 8 1.3 0.0 0.0
>$END

>it works just fine. But

> $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT $END
> $SYSTEM MWORDS=60 $END
> $BASIS GBASIS=N21 NGAUSS=3 $END
> $DATA
>O-O
>C1
>O
>O 1 1.3
>$END

>fails with "EXECUTION OF FIREFLY TERMINATED ABNORMALLY" in the output file. Similar examples with three atoms terminate normally.

[ This message was edited on Tue Nov 2 '10 at 7:26pm by the author ]


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