From NWChem
You are viewing a single post from the thread title above
-
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
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
