On 8/31/2010 3:49 PM, Robert Hanson wrote:


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.

Aha... Just a calculation glitch (I understood it differently).  Your progress on fixing all these details is amazing. 



By the way, have you tried

isosurface scale3d 5.0

?

Bob
No, I know it is supposed to generate a 3D plot out of 2D contour, and it is a new feature in 12. Maybe I will have a chance to try it tonight.

I am still at the beginner stage, trying to understand what Jmol can do (not necessary how). Regrettably, there is never enough time to explore it all.

Thanks for all your help.

PM