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I have tried google but without success so here the question: does anybody know a tool that can covert WFN-file to Molden or to Molpro format (including orbital info not the coordinates only).

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  • $\begingroup$ Which program do you use to get those wfn files? $\endgroup$ – pH13 - Yet another Philipp Aug 27 '15 at 0:03
  • $\begingroup$ ADF (indirectly via adf2aim), Gaussian $\endgroup$ – Kris_R Aug 27 '15 at 9:17
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    $\begingroup$ I found sth that does not convert wfn to molden but ADF output to molden. It is quite old (1999), but maybe it still works. ADFrom There seems to be some attention from the programmer on building a suite including adfrom but on Github it's the Fortran code, so you have to compile it and hope that it works. $\endgroup$ – pH13 - Yet another Philipp Aug 27 '15 at 10:23
  • $\begingroup$ I know this one and nope that will not work. This code is not supported by original programmer and is using a link to the libraries from SCM (i.e. ADF). These libraries have to be linked during compilation, however they are not working with any "relatively" current version of ADF. A year ago or so, I have even tried to contact the authors but they change a few times institutions they were working for and they do not use ADF anymore. $\endgroup$ – Kris_R Aug 27 '15 at 13:42
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    $\begingroup$ I am the author of ADFrom, and Kris is correct. I do not maintain anymore the ADFrom code. The main reason is that I am not using ADF since a while and I lost track for the updates. Indeed it needs ADF libraries for licensing reasons (I am not sure about today, I needed to read the binary output for some specific data). The code is in the suite (freemol) for historical reasons and in case anybody wants to fork it ;) But the full suite still compiles even on a mac! $\endgroup$ – mariotti Sep 26 '16 at 16:10
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When a wfn-file is loaded into Multiwfn and one tries to convert it into a molden file via 100 > 2 > 6, it says Error: This function works only when input file contains basis function information.

So I guess, that as the wfn file lacks important information, it’s not easily possible to convert it into a molden file.

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