[molpro-user] Problem with MRCI calculation

[mahesh gudem]

Dear all,

I am having trouble in running MRCI calculation with CAS(15/13). There are
some posts regarding this problem in user's list, but those doesn't have
complete solution. The problem which I am having is, It's running for ever,
after CASSCF calculation it's not moving forward at all. I have waited one
full day but no progress. Here, I also have provided relevant information.
We are using MOLPRO 2010 version which is installed with global arrays.


echo of input,

***,Title
 memory,250,m
 orient,noorient
 symmetry,nosym
 geometry={ Angstrom


}

 basis=avtz

 {hf
 wf,39,1,3
 }

 {multi
 occ,25
 closed,12
 wf,39,1,3
 noextra
 }

{mrci
 wf,39,1,3
}
 put,molden,casscf_avtz_opt.molden;
---

It just entering into MRCI calculation and not proceeding at all.

Could You have any suggestions to proceed...?

Thanks,

 Mahi.

-- 

*"NEVER JUDGE A BOOK BY ITS COVER"*
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