Gomathi
tgomathi_goms@yahoo.co.in
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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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