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

[Will Glover]

That did it.  Many thanks for the help!
-- 
Will

--- On Fri, 6/25/10, Peter Knowles <KnowlesPJ at Cardiff.ac.uk> wrote:

> From: Peter Knowles <KnowlesPJ at Cardiff.ac.uk>
> Subject: Re: [molpro-user] Untransformed CI vector from Multi with dont, orbital
> To: "Will Glover" <will_glover at yahoo.com>
> Cc: "molpro" <molpro-user at molpro.net>
> Date: Friday, June 25, 2010, 1:16 AM
> 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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> > Molpro-user at molpro.net
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> 
> --
> Prof. Peter J. Knowles         
>    
> School of Chemistry, Cardiff University, Main Building,
> Park Place, Cardiff CF10 3AT, UK
> Email KnowlesPJ at Cardiff.ac.uk
> 
> WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
> Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk
> Telephone +44 29 208 74805
> 
> 
> 
> 
>