Re: Bader wfn file


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Posted by Coen de Graaf on January 27, 2009 at 09:53:25:

In Reply to: Bader wfn file posted by Peter on January 26, 2009 at 22:18:24:

: Does someone have a file conversion utility to write
: out .wfn files for Bader`s AIM thory and is willing to share it?

Yes, I made one. I can send you the fortran file that generates a WFN file
from the RasOrb file (or any other file containing natural orbitals).

Coen


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if B is 1s22s22p1, what is Li?

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