difficulty with core holes

[Benoit Timmermans]

>
> Dear users,
>
> I used to work with Molpro 96.1. In order to simulate Auger transitions in
> solids, I made core holes in molecular clusters without any problem. I was
> working with the following input files :
>
>
>    ***,RHF
>    memory,5,m
>    x1 = 0.0000 ang ; y2 = 0.0000 ang ; z1 = 0.0000 ang
>    x2 =-1.0912 ang ; y2 =-1.0912 ang ; z2 = 1.0912 ang
>    x3 =-1.0912 ang ; y3 = 1.0912 ang ; z3 =-1.0912 ang
>    x4 = 1.0912 ang ; y4 =-1.0912 ang ; z4 =-1.0912 ang
>    x5 = 1.0912 ang ; y5 = 1.0912 ang ; z5 = 1.0912 ang
>
>  basis=VDZ
>  geometry={Al  ,0,x1 ,y1, z1
>            N1  ,0,x2 ,y2, z2
>            N2  ,0,x3 ,y3, z3
>            N3  ,0,x4 ,y4, z4
>            N4  ,0,x5 ,y5, z5}
>    int;
>    rhf;
>    occ,8,4,5,4
>    wf,40,4,2;
>    open,2.4;
>    orbprint,0;
>    pop;
>    individual;
>
> ------
>
> Now, I'd like to shift on Molpro 2000.1 but it does not work. I received
an
> error message as follows
>
> "failure in assigning trial configuration ... you should specify open
shell
> configuration more precisely using closed or open commands"
>
> Could you help me ?
>
> Best regards,
>
> Benoit Timmermans, Universite Libre de Bruxelles.
>