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

Seth Olsen s.olsen1 at uq.edu.au
Thu Feb 17 02:29:36 GMT 2011

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,


More information about the Molpro-user mailing list