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This a follow-up question to my previous question. And as per the answer one could create M.O orbitals from the primitives.

As a new user of Gaussian, is there any method (or algorithm) to followed so as to create the MO's from the wave function file?

NOTE : I wanted to obtain the wave function for doing further calculations with it. Hence I'm not looking for a visualization software.

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    $\begingroup$ What type of calculations do you want to do with the wavefunction? If you want to feed it into another Gaussian calculation, then you don't need to deal with the .wfn files, you can just use Gaussian's own .chk checkpoint file. Also you are asking how to plot MO's and in the same question, saying you don't want a visualization software... $\endgroup$
    – S R Maiti
    Feb 16, 2021 at 11:28
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    $\begingroup$ @ShoubhikRMaiti Thank you for your response! Im trying to project the wavefunctions on to plane waves. And Im not doing another Gaussian calculation. This is not possible using any visualization software. The visualization part in the question is just for curiosities sake, say for debugging and so on. $\endgroup$
    – Atom
    Feb 16, 2021 at 11:53
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    $\begingroup$ I think you could write a program on python to extract the MO data from a .wfn or Gaussian .log files. Check out the python modules orbkit (orbkit.github.io/general.html) and cclib (cclib.github.io). These modules can read the output files and extract the MO coefficients and AOs. You can combine these data to get what you want. (And of course you can plot them from within python, but that would be too much hassle imho) $\endgroup$
    – S R Maiti
    Feb 17, 2021 at 17:09
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    $\begingroup$ @Atom in that case I highly recommend using formatted checkpoint files which contain the data in a more accurate and more easily parseable format; this format is also supported by many other programs. $\endgroup$
    – Susi Lehtola
    Feb 17, 2021 at 21:14
  • $\begingroup$ @Atom were the suggestions from S R Maiti and/or Susi useful? Or did you figure out a solution on your own? Please let us know! $\endgroup$
    – Nike Dattani
    Sep 5, 2021 at 23:08

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