From NWChem
Viewed 824 times, With a total of 2 Posts
|
|
|
Clicked A Few Times
Threads 9
Posts 15
|
|
| 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
|
|
|
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 5
Posts 598
|
|
| 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
Threads 9
Posts 15
|
|
| 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
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
