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Re^3: problem in optimizing the geometry

Pavel Strashnov
paulvstrashnov@mail.ru


Dear Gomathi,

First of all I'll suggest to use DIIS instead of SOSCF. Try this:

$scf fdiff=.false. diis=.t. soscf=.f. $end
$contrl inttyp=HONDO icut=11 itol=30  $end

Hope this helps.
Unfortunately, there's not enough information about what are you trying to do and what exactly happens to your system.

Kind regards,
Pavel

P.S. Consider using $scf dirscf=.t. $end unless you have reasons to perform conventional calculations instead of direct.



On Thu Jun 7 '12 8:06pm, Gomathi wrote
--------------------------------------
>Dear Pavel,

>This is my input
> $CONTRL     SCFTYP=RHF  RUNTYP=OPTIMIZE  COORD=UNIQUE DFTTYP=B3LYP1    $END
> $SYSTEM     TIMLIM=600  MEMORY=70000000    $END
> $BASIS      GBASIS=N31   NGAUSS=6  NDFUNC=1  NPFUNC=1    $END
> $STATPT     NSTEP=300    $END
> $SCF        DAMP=.T.    SOSCF=.T. $END
> $DATA

>and my out put
>
>
>CPU        TIME:   STEP =      0.00 ,  TOTAL =     1273.4 SECONDS (   21.2 MIN)
> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1891.3 SECONDS (   31.5 MIN)
> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      67.33%
>1          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART

> 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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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 22:30:45 LT   6-JUN-2012
>     3174935 WORDS OF    DYNAMIC MEMORY USED

> CPU        TIME:   STEP =      0.00 ,  TOTAL =     1273.4 SECONDS (   21.2 MIN)
> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     1891.3 SECONDS (   31.5 MIN)
> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =      67.33%
> STOP IN ABRT

>pls give suggestion

>regards
>gomathi
>
>
>
>
>
>
>On Wed Jun 6 '12 3:00pm, Pavel Strashnov wrote
>----------------------------------------------
>>Dear Gomathi,

>>the input/output files could be really helpful.

>>regards,
>>Pavel.

>>On Tue Jun 5 '12 5:32pm, Gomathi wrote
>>--------------------------------------
>>>Dear all,
>>>I have a problem with optimizing the organic moiety which is have around 50 atoms in B3LYP1 level of calculation. I have optimized it in RHF/631G** and also MP2/631G** level, but the B3LYP1 level i cant able to run it.
>>>the output i got is as follows

>>> CPU        TIME:   STEP =      0.00 ,  TOTAL =       93.4 SECONDS (    1.6 MIN)
>>> WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =       90.6 SECONDS (    1.5 MIN)
>>> CPU UTILIZATION:   STEP =      0.00%,  TOTAL =     103.01%
>>>1          ***** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED
>>>     UPDATED HESSIAN, GEOMETRY, AND VECTORS WILL BE PUNCHED FOR RESTART
>>>
>>>
>>>actually i took the optimized geometry for this level. Where was i am missing? I am using i5-2450M processor with windows 7 home basic 64bit.
>>>Please give me suggestions.

>>>Thank you

>>>Regards
>>>gomathi  


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