Masoud Nahali
masoudnahali@gmail.com
Ciao, m
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Masoud Nahali
International School for Advanced Studies (SISSA)
Babol University of Technology (NIT)
masoud.nahali@gmail.com
alum.sharif.edu/~m_nahali
On Sun Jun 17 '12 5:32am, Gomathi wrote
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>Dear all,
>I am trying to find out the charge density of my compound. I used the following input command.
>
>
> $CONTRL CHARG=-1 MULT=2 SCFTYP=ROHF RUNTYP=ENERGY LOCAL=NONE COORT=ZMT NZVAR=0 MAXIT=200 NPRINT=7 NOSYM=0 PLTORB=.F. EXETYP=RUN IREST=O $END
> $CONTRL DFTTYP=B3LYP1 ICUT=11 INTTYP=HONDO $END
> $SYSTEM TIMLIM=2000 MEMORY=20000000 $END
> $STATPT OPTTOL=1.0E-4 NSTEP=200 METHOD=QA HESS=READ $END
> $SCF SHIFT=.T. DAMP=.T. RSTRCT=.F. SOSCF=.F. FDIFF=.F. DIIS=.T. NCONV=4 $END
> $BASIS GBASIS=DZV NDFUNC=1 NFFUNC=0 NPFUNC=0 DIFFSP=.TRUE. DIFFS=.FALSE. $END
> $GUESS GUESS=HUCKEL $END
> $ELPOT IEPOT=0 $END
> $CUBE CUBE=.TRUE. MESH=MEDIUM $END
>and my out put was
>
>
>**** ERROR READING INPUT GROUP $CONTRL *****
> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
> $CONTRL ICHARG=-1 MULT=2 SCFTYP=ROHF RUNTYP=ENERGY LOCAL=NONE COORT=ZMT NZVAR=0
> $
> 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
> ERROR IN $CONTRL INPUT - STOP
> WARNING! YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!
> PLEASE CHECK PC GAMESS HOMEPAGE FOR INFORMATION ON UPDATES!
>
>
>
> EXECUTION OF GAMESS TERMINATED ABNORMALLY AT 20:32:13 LT 15-JUN-2012
> CPU TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
> WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.0 SECONDS ( 0.0 MIN)
> CPU UTILIZATION: STEP = 0.00%, TOTAL = 2215.16%
> STOP IN ABRT
>
>
>what i am missing here?
>pls help me in giving suggestions.
>thanking you
>regards
>gomathi
>