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

Andy May MayAJ1 at cardiff.ac.uk
Thu Feb 17 21:58:05 GMT 2011


Hopefully this is now fixed with patch 2010.1.fixes11.

Best wishes,


On 17/02/11 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

More information about the Molpro-user mailing list