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Re: problem in optimizing the geometry

Pavel Strashnov
paulvstrashnov@mail.ru


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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