[molpro-user] saving and loading orbitals

[Ricardo Mata]

Dear Stephen,

The problem comes from the fact that you try to save a matrix called
"finalorbs", without ever creating it. You should replace "finalorbs"
in the save card by "natav" (which is how you named the orbital matrix
generated from your averaged densities).

Best wishes,
Ricardo



On Thu, Jun 18, 2009 at 12:19 PM, Stephen
Harrison<stephen.harrison at ucl.ac.uk> wrote:
> Dear user list.
>
> I cannot correctly run an MRCI calculation using orbitals I have
> state-averaged using the MATROP function, am I doing something wrong?
> Here is the Matrop part followed by the way I try to run the MRCI part:
>
> {MATROP
>        load, dm1, den, 5000.2
>        load, dm2, den, 5001.2
>        load, dm3, den, 5002.2
>        load, dm4, den, 5003.2
>        add, densav, 1/4, dm1, 1/4, dm2, 1/4, dm3, 1/4, dm4
>        natorb, natav, densav, print
>        save, finalorbs, 5004.2, ORBITALS,
> }
>
> {MRCI
>
>        THRESH, ENERGY=1.e-8;
>        OCC, 10,3,3,0 ; CLOSED, 7,0,0,0 ; CORE, 0,0,0,0 ;
>        WF, 25, 1, 1;
>        STATE, 1;
> }
>
>
>
> And I get the error in the output:
>  ?ERROR IN MATROP: MATRIX FINALORBS NOT FOUND
>
> So I think i'm using the wrong terminology, can anyone see what is wrong
> please? It would be greatly appreciated.
>
> Thanks,
> Stephen Harrison, UCL
>
>
>
> --
> Stephen Harrison, Msci.
> stephen.harrison at ucl.ac.uk
> stephen at quantemol.com
>
> Department of Physics & Astronomy,
> University College London,
> Gower Street,
> London   WC1E 6BT, UK
>
> Work Tel: +44 (0)20 7679 (ext.3476)
> Mob: 07790 242 874
>
>
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