orbitals display

I would like to see orbital pictures in MarvinSketch drawings.  Ideally:

• they could be displayed in both 2D and 3D modes.  


• Marvin would calculate the electron distribution, giving rise to different pictures for sp, sp², or sp³-hybridized orbitals, with the probability boundaries set by the user.  


• the user would be able to rotate an orbital or set of orbitals around an atom to make them overlap with orbitals on another atom.


• the nature and direction of the orbital could be queried through the API.

Dear Bob,

 

Marvin's product owner will answer your question soon. Thanks for your patience.

 

Regards,

Gabor

Hi Bob,

do you mean atomic or molecular orbitals ?

Regards, Hans-Ulrich

I meant atomic orbitals.  I think we discussed displaying calculated molecular orbitals in a different post.

Hi Bob,

I discussed this feature request internally, and it seems that - unfortunately - we will not have capacity to implement it in the near future. I targeted the corresponding task to 6.0 presently, but I'm not sure we'll have time even then for this.

Best regards,

Akos