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Re^5: problem in finding the charge density

Gomathi
tgomathi_goms@yahoo.co.in


Dear Thom,

Thank you so much. It is working.

Regards
Gomathi

On Mon Jun 18 '12 6:54pm, Thomas wrote
--------------------------------------
>Dear Gomathi,

>I notice that there are some typing mistakes in your input file. For example, "COORT" should be written "COORD" and "CHARG" should be "ICHARG". Also, IREST has the value "O", a letter instead of a zero.

>Please try to run your input again after correcting these errors.
>
>
>Kind regards,
>Thom
>
>
>
>
>On Mon Jun 18 '12 6:38pm, Gomathi wrote
>---------------------------------------
>>Dear Alex and Masoud,

>>As per your suggestion i have split the input and run the program.
>>But the problem is still there. My input is

>>$CONTRL SCFTYP=ROHF RUNTYP=ENERGY COORT=ZMT NPRINT=7 NOSYM=0 PLTORB=.F. $END
>> $CONTRL NZVAR=0 MAXIT=200 ICUT=11 INTTYP=HONDO CHARG=-1 MULT=2 LOCAL=NONE $END
>> $CONTRL DFTTYP=B3LYP1 EXETYP=RUN IREST=O $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                                            
>> $DATA                        
>>   OPTIMIZATIONS  
>>
>>
>>
>>and my out put is

>>**** ERROR READING INPUT GROUP $CONTRL   *****
>> THE PROBLEM IS WITH THIS CARD, BEFORE OR NEAR THE $ POINTER
>>  $CONTRL SCFTYP=ROHF RUNTYP=ENERGY COORT=ZMT NPRINT=7 NOSYM=0 PLTORB=.F. $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  
>> 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 19:27:17 LT  18-JUN-2012

>> CPU        TIME:   STEP =      0.00 ,  TOTAL =        0.0 SECONDS (    0.0 MIN)
>> WALL CLOCK TIME:   STEP =      0.41 ,  TOTAL =        0.4 SECONDS (    0.0 MIN)
>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =       7.59%
>> STOP IN ABRT

>>I checked it again and again. I cant able to find the solution.
>>Pls help me.

>>Thanking you,

>>Regards
>>Gomathi
>>
>>
>>
>>
>>On Mon Jun 18 '12 9:52am, Alex Granovsky wrote
>>----------------------------------------------
>>>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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