> Hello, did anyone try to convert a tape41ADF file (ASCII) to molden format in > order to view the molecular orbitals with molden? When I try to do it, only > the geometry is printed but not the information of the orbitals.
At the moment, Open Babel does not read MO coefficients in any format. So no orbital information would be translated. I don't know if it supports ADF tape41 format, but I suggest looking at the cclib project (http://cclib.github.io) which definitely reads a wide variety of QM data. Hope that helps, -Geoff --- Prof. Geoffrey Hutchison Department of Chemistry University of Pittsburgh tel: (412) 648-0492 email: geo...@pitt.edu web: http://hutchison.chem.pitt.edu/ ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=157005751&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
