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Re^2: Using ZMT for diatomic calculations.

Alex Granovsky
gran@classic.chem.msu.su


Hi,

On Tue Nov 2 '10 7:26pm, Davide Vanossi wrote
---------------------------------------------
>Dear Grigory,
>             for some reason (Alex can certainly explain the motivation)

There is no particular motivation, just a minor bug :)

Cheers,
Alex



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.


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