On 8/31/2010 3:49 PM, Robert Hanson wrote:
On Tue, Aug 31, 2010 at 11:07 AM, Pshemak Maslak <[email protected]
<mailto:[email protected]>> 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
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