[molpro-user] Skip MCSCF and start CASPT2 with preoptimized MOs

[Yuri Alexandre Aoto]

Dear Dawid,

I guess you are interested on running caspt calculations without performing
the CASSCF calculation in the same job run. You can try this:

1) run your CASSCF calculation:

***
memory,15,m
file,3,hf_cas.wfu,new

basis=cc-pVDZ

geom={F
      H,F,2.0}

{multi
wf,10,1,0
orbital,2140.3
}
---

2) make sure you save the file hf_cas.wfu

3) run your CASPT (or any post-MCSCF calculation), with the file
orb_cas.wfu in your molpro working directory:

***
memory,15,m
file,3,hf_cas.wfu

basis=cc-pVDZ

{rs2
orbital,2140.3
wf,10,1,0
}
---

Best wishes,
Yuri



2018-03-20 7:08 GMT-03:00 Jacky LIEVIN <jlievin at ulb.ac.be>:

> Dear Dawid,
>
> Yes you can, but I think that this is not explained in the manual…
>
> First, you can run several rs2 and/or rs3 calculations using the same
> MCSCF orbitals. In the following example, all RS2 / RS3 calculations will
> use the last calculated MCSCF orbitals saved by default on 2140.2:
>
>  multi;
> {rs2;core,4}
> {rs2;core,2}
> {rs3;core,2}
>
> Secondly, you can save on different files the orbitals resulting from
> different CASSCF, and make them read when needed by RS2.
> I discovered that the RS2/RS3 module uses the « orbital » command and not
> the « start » command for that purpose. The following example works:
>
> {multi;closed,4;orbital,2400.2}
> {multi;closed,2;orbital,2500.2}
> {rs2;core,4;orbital,2400.2}
> {rs2;core,2;orbital,2500.2}
>
> best wishes
>
> Jacky
>
> Le 19 mars 2018 à 13:36, Dawid das <addiw7 at googlemail.com> a écrit :
>
> Dear Molpro Users,
>
> Let's say I have performed my MCSCF caculations with multi module and now
> I want to perform CASPT2 with rs2 or CASPT3 with rs3 without repeating
> multi module execution. Can I dump/save MOs from multi into a file and
> then
> start rs2? I read about save, put and orbital cards but they seem not to
> do
> what I expect.
>
> Best regards,
> Dawid Grabarek
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>
>
> _____________________________________
> Prof. Jacky Liévin
> Service de Chimie Quantique et Photophysique
> Université Libre de Bruxelles, CPi 160/09
> 50 av F.D. Roosevelt
> B-1050 Bruxelles
> Belgium
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