multiplicity problem in open-shell dft

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Forum >> NWChem's corner >> Running NWChem >> multiplicity problem in open-shell dft

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5:17:28 AM PST - Tue, Dec 2nd 2014
The blank line in the geometry may need to be removed. The structure still looks strange, the carbonyls dangling might need to be bonded to something else. Perhaps hydrogen to make an 'aldehyde'? Again, just blindly guessing since I do not know the project.


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