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Re: AIMPAC problem (Firefly 8.0.0 RC, April 10, 2013)

Alex Granovsky
gran@classic.chem.msu.su


Dear Anton,

with this version, we changed AIMPAC variable to be integer,
rather than logical. Instead of AIMPAC=.t. one should now use AIMPAC=1
In addition, it is possible to set AIMPAC=2, this will change printout
for UHF wavefunctions to print separate data for alpha and beta
orbitals rather than unified data for UFH natural orbitals.
This code was recently contributed by James Kress.

Hope this helps.

Kind regards,
Alex Granovsky

On Fri May 17 '13 5:29pm, Anton Cherkasov wrote
-----------------------------------------------
>Attempt to use AIMPAC=.T. instruction causes the error and stop the computation.

>Control group from input file:

>

$CONTRL EXETYP=CHECK $END
>$CONTRL SCFTYP=UHF RUNTYP=OPTIMIZE DFTTYP=B3LYP $END
>$CONTRL MAXIT=512 $END
>$CONTRL MULT=1 $END
>$CONTRL AIMPAC=.T. $END
>$CONTRL NZVAR=234 $END

>Fragment of output file:

>

**** ERROR READING INPUT GROUP $CONTRL   *****
>THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
> $CONTRL AIMPAC=.T. $END                                                    
>                        $

>

LEGAL KEYWORDS FOR THIS GROUP ARE:
> SCFTYP    RUNTYP    EXETYP    ICHARG    MULT      UNITS  
> INTTYP    LOCAL     MAXIT     NPRINT    IREST     NORMF  
> NORMP     ITOL      ICUT      NZVAR     NOSYM     GEOM    
> MPLEVL    AIMPAC    ECP       PLTORB    MOLPLT    RPAC    
> COORD     FRIEND    NOSO      CITYP     WIDE      OLDECP  
> DFTTYP    D5        FSTINT    LEXCUT    REORDR    GENCON  
> NUMDER    DFTD    
>ERROR IN $CONTRL INPUT - STOP

>Computation runs OK without this instruction.


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