How to get TDSCF's wavefunction?

1

I want get wavefunctions of excited and ground states for use in Multiwfn.

  1. ground state wavefunction
    energy, wave_function = psi4.energy(level, molecule=molecule,return_wfn=True)
    wfn_dict=psi4.core.Wavefunction.to_file(wave_function, ‘file name’)
    I cat get wavefunction in ground state.
  2. excited state wavefunction
    ???
2

An interface to Multiwfn is not currently supported for ground or excited states. I’m surprised that passing wfn_dict to Multiwfn works.

This is something I’d be interested in adding, but I need to get the molden interface cleaned up first…

3

I understood it wrong.
I thought we can use “wfn.npy” in Multiwfn.
Thanks

4

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