difficulty with core holes

[Jie Yang]

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> difficulty with core holes
As spin=2 (defined in WF card), there are two singly occupied orbitals. 
When using open card, there should be two singly occupied orbitals also,
such as:
open,8.1,4.4

Best wishes

Jie

> > 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.
> >
> 
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