CCSD(T) harmonic frequency calculation

1

Hi everyone!

I want to run some harmonic frequency calculations at the CCSD(T)/aug-cc-pVQZ level for a couple of molecules. I was wondering if there’s a way to run multiple jobs in series within the same input file, i.e., I want to run a cascade of jobs as follows:

  1. Geometry optimisation at HF/cc-pVDZ level.
  2. Use previous geometry for new geom opt at HF/cc-pVQZ level.
  3. Use previous geometry for new geom opt at HF/aug-cc-pVQZ level and
  4. Use previous geometry (and MOs) for harmonic calculation using CCSD(T)/aug-cc-pVQZ.

Is possible to tell Psi4 to run all these calculations in a single input file?

Thanks! :slight_smile:

2

Yes, Psi supports multiple electronic structure computations in a single input file. Please read this page of the documentation and let me know what questions you still have.

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