From NWChem
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| 7:04:46 AM PST - Sat, Nov 19th 2011 |
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I have been running calculations on fluorinated vanadylnapthalocyanate, and was having some issues with convergence and bad molecular orbitals. I talked to a theoretical chemistry professor who suggested I add "task scf optimize" before dft in my input file. By running a hartree-fock first, it should make the transition to dft easier and have fewer problems. However, my job came back with the following error pertaining to scf:
scf: no. of closed-shell electrons is not even!
I googled this error message, and found that the only solution is to "define multiplicity." What does this mean, and how do I do it?
Thank you!
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