Dear users and developers,
Psi4 has a very nice function to write the wfn to a molden file by “molden(wfn, filename)”. I am wondering whether the reverse can be done (i.e., reading a molden file as a wfn)? Practically speaking, I would assume so since the molden file contains all the necessary information to build a wfn.
I found that one can construct a wfn with a molecule and basis set by doing:
wfn = psi4.core.Wavefunction.build(molecule, basis_set)
But I am stuck at how I can set values for MO coefficients and occupations. Any help will be appreciated!