single point dft energy calculation gives different energies with and without noscf tag

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Forum Vet

5:56:27 PM PST - Thu, Nov 6th 2014
Since the starting guess is the HF wavefunction, the two energies have to be different since you choose the PBE functional. If you use "xc hfexch" (a.k.a. HF exchange) in your input files, the energies must be the same.