Plot atomic orbitals

Clicked A Few Times	6:34:56 AM PDT - Fri, May 31st 2013 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

Forum Vet	1:57:15 PM PDT - Fri, May 31st 2013 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

Clicked A Few Times	1:31:25 AM PDT - Fri, Jun 7th 2013 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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