usually one gets only occupied orbitals in wfn file. how to include unoccupied?
OK, so you want to have all orbitals from some SCF calculation in WFN (or a newer WFX). It is true that usually only orbitals with nonzero occupations are placed there, since only these orbitals are used to represent the 1-electron density.
My idea is to 1) save all orbitals from Gaussian in a Molden format; 2) Use Molden2AIM program to rewrite the into the WFN format. This program can be found in the link below and one can use the source to force it, if necessary, to copy all the orbitals into the final file. In this link there is also a note that one can use data from Gaussian through Molden or Gabedit programs for orbital visualisations.
https://github.com/zorkzou/Molden2AIM
You can do that by adding to the route section something like Pop=Full and Output=WFN and and the end of the input add the "file_name.wfn"
no, sorry, this does not work. even with POP=FULL,the wfn file still contains only occupied orbitals.
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