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Re^2: problem in finding the charge density

Alex Granovsky
gran@classic.chem.msu.su


Dear Gomathi,

Masoud is absolutely right in that each input line cannot be longer
than 80 symbols. However, it can span several lines and can be split
into several groups of the same name.

Kind regards,
Alex Granovsky


On Sun Jun 17 '12 9:45pm, Masoud Nahali wrote
---------------------------------------------
>>Dear Gomathi
>
>
>I am not sure about your problem even so please divide the first line of your input ($CONTRL) to two lines.
>Sometimes Firefly cannot read a long line as input. Try it and let us know your issue solved or not.

>Ciao, m

>----------------------------------------
>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
>---------------------------------------
>>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                                        
>>


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