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

Jacky LIEVIN jlievin at ulb.ac.be
Tue Mar 20 11:08:17 CET 2018

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:


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:


best wishes


> 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
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