| 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.
|