[molpro-user] how to use orbital from displaced geometry with frozen card

[Wanyi Jiang]

Dear Amit,

I am not sure if this is a good answer to your question. But why not
using" closed" instead of "frozen" for the core orbitals?

Wanyi

On Tue, Aug 21, 2012 at 2:56 PM, amit sharma <amit0206.s at gmail.com> wrote:
> Hi all,
> I am doing MCSCF calculation inside a do-loop on a series of displaced
> geometries. The orbital are
>  {multi
>  forzen,42,6,
>  occ,42,8
>  wf,98,1,0
>  state,2}
> The first calculation runs fine, however for the second one, I get error
>  ?CORE ORBITAL RECORD  2140.2 CORRESPONDS TO DIFFERENT GEOMETRY
> Can anyone please tell me how to fix this.  Molpro manual talks a bit on
> this but it is not very clear to me
>
> 2) Is there a way to start with atomic density guess orbital without doing
> HF;  in other words can I use
> start,atdens in multi ?
>
> I tired deleting file 1 and 2 as before the end of the loop, but next
> iteration was still looking for pervious orbital file and I get this error.
>
>  ?CORE ORBITAL RECORD  2140.2 NOT FOUND
>
> Thanks
> Amit
>
>
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