Bugs item #3202757, was opened at 2011-03-08 08:33
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Category: Commands / Extensions
Group: None
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: https://www.google.com/accounts ()
Assigned to: Nobody/Anonymous (nobody)
Summary: SOMO, LUMO, HOMO orbitals
Initial Comment:
In visualizing orbitals from formated checkpointfiles, Avogadro doesn’t recognize SOMO apart from LUMO. For example, when I read an open shell, lumo is in fact somo, and homo is in fact somo-1 orbital. Is it possible to make a modification as to separate viewing of alpha and beta electrons and to point out where is the border between populated and unpopulated orbitals.
Thank you!
Davor Sakic
davor.sakic@gmail.com
MacOSX 10.6. Snow Leopard
Avogadro 1.0.1
You can respond by visiting:
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