VMD-L Mailing List

From: Whiteside, Alexander (aw95_at_hw.ac.uk)
Date: Thu Jun 11 2009 - 08:39:21 CDT

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".
 
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 

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