[molpro-user] Untransformed CI vector from Multi with dont, orbital

[Peter Knowles]

Try the following:

geometry={Be}
rhf
{mcscf;occ,3;closed,1}
{mrci;print,ref=1;noexc}
{mrci;wf,5,1,1;print,ref=1;noexc}

The idea is that {mrci;noexc} will do the CAS CI without any of the orbital optimisation that you don't want.

Peter

On 24 Jun 2010, at 19:43, Will Glover wrote:

> Hi all,
> I am running a CASCI calculation on a cation using Multi with the "dont,orbital" directive.  The starting orbitals are from a CASSCF calculation on the parent neutral molecule.  Even with dont,orbital, the cation orbitals that are returned by Multi are different to the neutral's orbitals, because they are transformed to diagonalize cation's density matrix, and the printed CI vectors are therefore appropriate for this different orbital set.
> Is there a way to print out the CI vectors of the cation appropriate for the untransformed neutral orbitals?
> 
> Using FCI in place of Multi offers a less than satisfying solution as it occasionally misses states.
> 
> Many thanks in advance,
> -- 
> Will Glover
> Postdoctoral Scholar
> Stanford University
> 
> 
> 
> 
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--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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