cube file format is questionable

Jim Kress jimkress at
Sat Nov 15 15:35:28 GMT 2003

When I generate a cube file using MOLPRO 2002.6 (binary distribution) 
and attempt display the information in a variety of programs (gOpenMol, 
ArgusLab, Molekel, and my own custom code) it becomes apparent that the 
cube data is incorrectly written.  The 'orbitals' are only present as 
chunks of many, small isosurfaces.  No continuious isosurfaces are created.

It appears the data is not properly written in terms of ruining over 
variable x,y, and z.

Has this problem been previously noted and/or corrected?



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