Problem solved, many thanks for all the helpful replies! It was, as pointed
out, a problem with the units.
All the best,
Scott
On 9 October 2013 02:40, Geoffrey Hutchison <geoff.hutchi...@gmail.com>wrote:
> Indeed, Open Babel does support reading Dalton input files:
>
> obabel -L formats
> …
> dalmol -- DALTON Input
>
> So you can use -idalmol to specify the format as DALTON input format when
> reading. The unit conversion will happen automatically.
>
> Hope that helps,
> -Geoff
>
------------------------------------------------------------------------------
October Webinars: Code for Performance
Free Intel webinars can help you accelerate application performance.
Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from
the latest Intel processors and coprocessors. See abstracts and register >
http://pubads.g.doubleclick.net/gampad/clk?id=60134071&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
