[molpro-user] problems with CASPT2

[Cristopher Camacho]

Hello Oscar,

> I know MOLPRO has a limit of 32 correlated elctrons in the occ label
> I think your system is about 30 electrons, and the calcualtion may 
> die after a while. It does not help to freeze core orbitals.

If I do not correlate the closed shell electrons (16 electrons) moving them to core orbitals the calculation runs without problems

> Is your CASSCF wavefunction converged ?

Yes the CASSCF wavefunction converge without problems

> Is your system too big? Can you try the same input with a small system?
> (no more than 10-20 electrons)

Correlating only 14 electrons the calculation works, but that is not the calculation that I want to perform :(

Thank you very much.

Best regards,

ccamacho

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