nwmolden.F
Gets Around
2:04:13 AM PDT - Sun, Aug 30th 2015
Dear J. Hammond

I found, that there is some code to unload data to MOLDEN format (described http://www.cmbi.ru.nl/molden/molden_format.html).

https://github.com/jeffhammond/nwchem/blob/master/src/util/nwmolden.F
or
https://svn.pnl.gov/svn/nwchem/trunk/src/util/nwmolden.F

Is it callable from input (*.nw) file?


I just need the [Atoms], [GTO] and [MO] sections to feed it into molden2qmc converter https://github.com/Konjkov/molden2qmc

with respect Vladimir.

Gets Around
12:59:02 AM PDT - Mon, Sep 7th 2015
or maybe ECCE format is as good as Molden, who knows....

Gets Around
3:17:33 PM PDT - Tue, Sep 8th 2015
I do not actively monitor this forum anymore because email notifications are all-or-nothing. I will respond to your email shortly.

Other interested parties should use email as well. My email is readily findable on the internet via Google...


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