[molpro-user] Problem with MRCI calculation

[Peter Knowles]

Without seeing your geometry, which would give a clue as to how many frozen-core orbitals there are, it's impossible to give definitive advice, but it seems to me likely that this is a very large MRCI calculation that will indeed consume a lot of resource. An obvious next step would be to try reducing the size of the active space in order to at least estimate feasibility of a meaningful calculation.

On 19 Oct 2013, at 12:13, mahesh gudem <mahialprhcu at gmail.com> wrote:

> 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.
> 
> -- 
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 79182 Email KnowlesPJ at Cardiff.ac.uk 
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