Pavel Strashnov
paulvstrashnov@mail.ru
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
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>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 YOU ARE USING OUTDATED VERSION OF THE PC GAMESS!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