Plot atomic orbitals

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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
Regards
Alessandro Chiesa

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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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.

Bert

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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).
Regards
Alessandro


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