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

[Peter Knowles]

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.

Peter

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
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user



--
Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
Secretary: Alison Thompson, ThompsonAF at Cardiff.ac.uk Telephone +44 29 208 74805