[molpro-user] Change in Cube File Formatter for Molpro2010?

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Thu Feb 17 08:48:12 GMT 2011

Dear Seth,

You are right that there is a problem.  The change that was introduced in patch fixes4 of version 2010.1 is not correct, and will be fixed soon.

If you want a quick fix, edit your cube file and change the first integer in line 9 to the number 1.


On 17 Feb 2011, at 02:29, Seth Olsen wrote:

> Hi Molpro-Users?
> Has anyone noticed a change in the CUBE file output for orbitals generated in Molpro2010?  I am finding that CUBE files for orbitals generated using 2010 cannot be viewed in my viewer of choice (VMD), while if I run exactly the same input file using Molpro2009 there is no problem at all.  Application of a shell "diff" command seems to find numerous differences between the two CUBEs, but whatever they are they are not visible to humans...
> Any ideas?
> Many Thanks,
> Seth
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
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