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

[Klaus Doll]

Dear Dawid,
in addition to Jacky's post, here is an example how to restart from 
Hartree-Fock orbitals.

This is for the case when a Molpro calculation has finished, and you 
want to reuse the integrals and wavefunction
for a new calculation.

By default, the code tries to restart from a previous calculation.
For example, if the integrals can be recovered, it will not compute them 
again, but read from disk.
Similarly, if wave functions can be recovered, this can be used: you may 
then skip certain steps in the input,  e.g.
an initial hf before multi can be skipped if you can start from the 
converged hf orbitals. In this case you have
to make sure that you skip the hf calculation in the restart, otherwise 
you do it unnecessarily again (though with
better initial orbitals read from disk).

I would recommend to try the restart with a toy system, before going to 
the real system.
Actually, I had made up an input for someone else a couple of days ago, 
it is attached. You may run  allyl_cic.test first, and then
the other input with allyl_cic_restart.test to get an idea.

Best wishes,
Klaus



On 19.03.2018 13:36, Dawid das wrote:
> 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
>
>
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

-- 
Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany

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***, Allyl CIC
memory,10,M
gthresh,energy=1.d-8
gprint,orbitals,civector,basis
file,1,allyl.int
file,2,allyl.wfu

geomtyp=xyz
geometry={
8
Geometry
     c            .000000     .000000     .621582
     c            .000000    1.191634    -.221105
     c            .000000   -1.191634    -.221105
     h            .000000     .000000    1.694864
     h           -.774586    1.296340    -.962072
     h            .917879    1.721348    -.423479
     h           -.917879   -1.721348    -.423479
     h            .774586   -1.296340    -.962072
}


int
!hf for cation
{hf;WF,22,1,0;orbprint,5;}
! state averaged mcscf for radical (3o,3e)
{multi;occ,7,6;closed,5,4;wf,23,2,1;state,2;orbprint,5;start,2100.2}

! cic with 3core,7closed,cas(4o,5e)
prog(1)='cic,3core,7closed,cas(4o,5e)'
{cic;occ,7,6;core,2,1;closed,5,4;wf,23,2,1;}
---
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***, Allyl CIC
memory,10,M
gthresh,energy=1.d-8
gprint,orbitals,civector,basis
file,1,allyl.int
file,2,allyl.wfu

geomtyp=xyz
geometry={
8
Geometry
     c            .000000     .000000     .621582
     c            .000000    1.191634    -.221105
     c            .000000   -1.191634    -.221105
     h            .000000     .000000    1.694864
     h           -.774586    1.296340    -.962072
     h            .917879    1.721348    -.423479
     h           -.917879   -1.721348    -.423479
     h            .774586   -1.296340    -.962072
}


{multi;occ,7,6;closed,5,4;wf,23,2,1;state,2;orbprint,5;start,2100.2}

! cic with 3core,7closed,cas(4o,5e)
prog(1)='cic,3core,7closed,cas(4o,5e)'
{cic;occ,7,6;core,2,1;closed,5,4;wf,23,2,1;}
---