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

[Jacky LIEVIN]

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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