[DFTB-Plus-User] Dispersion and plots

[Hegoi Manzano]

Hello,

I have two questions:

1.- Regarding dispersive forces. I am working on crystalline calcium hydroxide. It is a laminar compound, and the layers are suppose to interact via dispersive forces. When I run SCC CG calculations, the interlaminar distance decreases 12%. It is clear that the forces between layers are not very well described. Therefore, I tried to include the dispersion, but the interlaminar distance increases now up to 12%, no matter if I use the Lennard-Jones, the UFF or the slater-kirwook method. Any clue on what could I do?

2.- Regarding visualization, Is there any way to plot 3D density contours? or 3D plots of Homo-Lumo orbitals? 

Best

__________________________________________________
Dr. Hegoi Manzano

Concrete Sustainability Hub.
Massachusetts Institute of Technology, Room 1-370
77 Massachusetts Avenue, Cambridge, MA02139

Office (001) 617-258-7093 // Fax (001) 617-258-6775
e-mail: hmanzano at mit.edu // hegoi.manzano at gmail.com
           http://sites.google.com/site/hegoimanzano/contact
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