freq calculation using b2plyp

[Ebtisam zaglool]

Hi everyone,

I did optimization first using b2plyp and it worked fine but for freq calculation, the calculation did stop, is there any reason for that!

could you please tell me how i can solve it!!
that is what I used for freq calcultion

{rks,b,lyp;dh,0.53,0.27,maxit=200;

occ,

closed,

}

rmp2,ksfock

freq,symm=no;thermo
that is what I got in the out file
 PROGRAM * HESSIAN

 Computing numerical hessian using default procedure for command RMP2

 Symmetry elements for unique displacements: X  Y  

 Using AUTO symmetry option
 Deleting old grid record  1800.1

 Running default procedure: RKS-SCF002  RMP2


 Numerically approximating hessian using central energy differences

 Task list generated. Total number of displacements:     12


 Switching to mppx mode, nproc=  7

[peterso...@gmail.com]

Please check the log file (not out file) for any errors that might have happened during the displacements.  

regards, -Kirk

PS - since you’re using mppx, I think you should optimally run on either 6 or 12 cores/processors for this job since you have 12 displacements.

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[Ebtisam zaglool]

Dear Kirk,

Thanks for your reply.

I did check the log file and it shows this but I am not sure what is the probelem could you please help me!!

*****

 Cartesian Coordinates are in [bohr]

 Creating new Variables:

 LAX1              0.00000000

 LAY1              0.00000000

 LAZ1             -0.96605729

 CLX2              0.00000000

 CLY2              0.00000000

 CLZ2              3.78503007

 Task   1   Incrementing variables LAX1,LAX1      by   0.010  0.010

 Skipping negative increment of variables    1   1 due to symmetry.

 Task   2   Incrementing variables LAY1,LAY1      by   0.010  0.010

 Skipping negative increment of variables    2   2 due to symmetry.

 Task   3   Incrementing variables LAZ1,LAZ1      by   0.010  0.010

 Task   4   Incrementing variables LAZ1,LAZ1      by  -0.010 -0.010

 Task   5   Incrementing variables CLX2,LAX1      by   0.010  0.010

 Skipping negative increment of variables    4   1 due to symmetry.

 Task   6   Incrementing variables CLX2,CLX2      by   0.010  0.010

 Skipping negative increment of variables    4   4 due to symmetry.

 Task   7   Incrementing variables CLY2,LAY1      by   0.010  0.010

 Skipping negative increment of variables    5   2 due to symmetry.

 Task   8   Incrementing variables CLY2,CLY2      by   0.010  0.010

 Skipping negative increment of variables    5   5 due to symmetry.

 Task   9   Incrementing variables CLZ2,LAZ1      by   0.010  0.010

 Task  10   Incrementing variables CLZ2,LAZ1      by  -0.010 -0.010

 Task  11   Incrementing variables CLZ2,CLZ2      by   0.010  0.010

 Task  12   Incrementing variables CLZ2,CLZ2      by  -0.010 -0.010

[Ebtisam zaglool]

I also increased the number of processors to12 cores/processors but it still give me the same thing in log file 

[peterso...@gmail.com]

umm, there has to be more in the log file.  What is the output of the last actual calculation?

-Kirk

To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/2d66c690-bea3-415b-979b-127bf03910acn%40googlegroups.com.

[Ebtisam zaglool]

Dear Dr. Kirk

Is there anyway to solve this issue!!

Thanks

[peterso...@gmail.com]

not without more information.  There has to be more output somewhere.  Can you see where the actual calculations are being echoed to output?

regards,  -Kirk

To view this discussion, visit https://groups.google.com/d/msgid/molpro-user/98135e56-2da5-4d92-b5b1-98f511eea996n%40googlegroups.com.