Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



problem in optimizing the geometry

Gomathi
tgomathi_goms@yahoo.co.in


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  


[ Previous ] [ Next ] [ Index ]           Tue Jun 5 '12 5:32pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1113 times