From: Axel Kohlmeyer (
Date: Thu Jun 11 2009 - 09:19:21 CDT

On Thu, 2009-06-11 at 14:39 +0100, Whiteside, Alexander wrote:
> Dear all,
> I'm having some trouble rendering electrostatic potential cube files
> (produced by Gaussian through the usual chk->fchk->cube method). The
> HF files render properly but with one exception, files produced using
> MP2 or QCI potentials aren't read properly, and thus I can't get a
> volume slice or a coloured isosurface based on that potential. The
> command line is reporting "error reading volumetric data set 1".


can you please send a selection of failing files
in a tar.gz or zip archive to me personally?

i don't see anything obviously wrong in your procedure
and i'm not aware of any limitations to the cube reader
that would apply to your situation. thus it is likely
that that is a bug in the plugin and this is something
that i'd like to get fixed ASAP.


> The cube files are correctly generated and I can read them in
> Gaussian. The only difference between HF and post-HF cube files is
> that the descriptive lines at the start of the cube file mention HF
> for the HF potential, and other densities have MP2 or CC as
> appropriate. I tried editing those descriptive lines to see if they're
> causing the trouble, although they shouldn't, and that didn't make a
> difference. The file sizes are not particularly large. Is there a cap
> I should be aware of?
> This is for the latest stable version running on an OpenSUSE machine.
> Thanks in advance
> Alex Whiteside
> Heriot Watt University
> ______________________________________________________________________
> Heriot-Watt University is a Scottish charity registered under charity
> number SC000278.

Axel Kohlmeyer
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.