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Re: problem in finding the charge density

Masoud Nahali
masoudnahali@gmail.com



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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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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