Plot atomic orbitals

From NWChem

Viewed 825 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 9
Posts 15
Dear NWChem users and developers,
I need to plot the atomic orbitals on a given atom. Is it possible to obtain a cube file of the AO?

I have another question: the dplot functionality does not work with complex eigenvectors, obtained after spin-orbit dft.
How can I fix this problem?

Thanks in advance
Alessandro Chiesa

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
    Send PM
Forum Vet
Threads 5
Posts 598
If I understand you right you want is to tell the code that it should only plot that piece of a molecular orbital (that piece of the density) that is build from basis functions on a specific atom. We do not have this capability implemented in NWChem.

You are correct, dplot cannot at present handle complex wave functions coming from spin-orbit calculations. It is on our to do list, but other then coding it yourself right now there is no quick fix.


Clicked A Few Times
Threads 9
Posts 15
Localization with spin orbit
Thank you for the quick answer, Bert. If I can suggest another point to add to the to do list, it would be orbital localization in spin-orbit calculations (with complex C Matrix).

Forum >> NWChem's corner >> NWChem functionality

Who's here now Members 0 Guests 1 Bots/Crawler 0

AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC