Pavel Strashnov
paulvstrashnov@mail.ru
the input/output files could be really helpful.
regards,
Pavel.
On Tue Jun 5 '12 5:32pm, Gomathi wrote
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>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