| 10:04:39 AM PDT - Wed, Jun 27th 2012 |
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I have been running DFT calculations on a large molecule, F16-vanadylnaphthalocyanine. The neutral and cation species converge and run just fine, but I have been observing orbital swapping when I attempt to run calculations on the anion. I know what the orbital symmetry order should be, and the orbitals have been mixed around. Also, I have noticed a large difference in energies between the alpha and beta manifolds (beta > alpha). All of my calculations have converged, and there are not any error messages in the output file. I have tried changing the basis set and the functional, using smearing, and using cgmin/rodft with no real success. Any suggestions or ideas for this problem would be greatly appreciated.
Thanks in advance!
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