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Are the DFT unoccupied orbital energies shifted?

April 26, 2017DFT energies ORBITAL shifted UNOCCUPIED

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Are the DFT unoccupied orbital energies shifted?

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Yes, in all versions of NWChem including 4.0 and below, the DFT unoccupied orbital energies are shifted by the amount of level-shifting used to converge the wavefunction. If you use these energies for any reason, you need to subtract out the level-shifting value. Check out the DFT Convergence section of the User Manual for more information about level-shifting.