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:
- Geometry optimisation at HF/cc-pVDZ level.
- Use previous geometry for new geom opt at HF/cc-pVQZ level.
- Use previous geometry for new geom opt at HF/aug-cc-pVQZ level and
- 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?