Restricting and freezing orbitals

Peter Knowles P.J.Knowles at
Sun Jun 16 23:06:38 BST 2002

The following input seems to not have the problem you describe
(although it's unphysical ansatz means that convergence isn't
achieved). It might be best for you to post your entire input if you
want to persuade someone to look at this. However, if your orbital
really is doubly occupied in all configurations, and you wish for it
not to be optimized, I cannot immediately see why you don't want to
put it in the core space.

r=1 angstrom
freeze 6.1
wf 12.1
restrict 2 2 6.1

At Fri, 14 Jun 2002 21:33:38 +0300,
Ronen Shai wrote:
> Dear Molpro users,
> For some preverse reason  I'm interested in treating a valence orbital as
> if it was a core orbital in a CASSCF calculation. Logically something like
> the following should achieve this:
> multi
> occ,8,2;core,1,0
> freeze,6.1
> wf,12,1
> restrict,2,2,6.1
> However I always find that the use of the restrict keyword initiate
> active/active orbitals rotations which include this orbital, even though
> it is supposed to be frozen.
> This seems like a bug. Is there anyway around it?
> Many thanks,
> Shai Ronen
> Schoole of Chemistry
> Tel Aviv University
> Israel

Prof. Peter J. Knowles              
Email P.J.Knowles at  Phone +44-121-414-7472  Fax +44-121-414-7471
School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK

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