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

amit sharma amit0206.s at gmail.com
Tue Aug 21 20:56:06 BST 2012


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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