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

[Wanyi Jiang]

Amit,

If HF does not converge and you have to use multi even if it takes
longer time. In the caspt2 calculations, you may freeze these closed
orbitals (keyword: core).

Wanyi

On Wed, Aug 22, 2012 at 12:25 PM, amit sharma <amit0206.s at gmail.com> wrote:
> Kirk,
> I don't want to use HF orbitals, HF does not converge in my case (which
> should be resolved separately). When I explicitly give record number on
> frozen card then I already should have the orbitals to be read in. How can I
> get orbitals in record 2100.2 (say) at displaced geometry?
> I tested it by performing a MULTI step with closed card, followed by MULTI
> with frozen card, it works, but there is no point in doing that, is there
> another way?
>
> Wanyi,
> closed orbitals are optimized (if I remember correctly) meaning longer
> runtime, 100's of seconds vs few second for each MCSCF iteration.  I was
> hoping to runs caspt2 geometry optimization where the displaced geometry
> used pervious orbitals.
>
> Amit
>
>
> On Wed, Aug 22, 2012 at 7:15 AM, Wanyi Jiang <wanyi.jiang at gmail.com> wrote:
>>
>> 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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>
>