On Tue, Aug 31, 2010 at 11:07 AM, Pshemak Maslak <pm@chem.psu.edu> wrote:
Why is there a hole in the middle of 1s orbital wavefunction?


Because the data are from a grid, and the grid has no information there. I've fixed this, but I'm stuck on one minor detail of contouring so won't get back to this until tonight.


Just use the FULLPLANE option to fill the hole.

By the way, have you tried

isosurface scale3d 5.0

?

Bob

 
Thanks for all your help,

PM

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