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

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9:36:26 PM PST - Fri, Nov 7th 2014
Thank you. That makes sense.

So for an atom having noscf tag gave me the energy right away (without scf loop) however not having noscf went through 4 scf loops before printing the final energy. So if I run a bigger molecule it should do an electronic minimization (scf loops), right (irrespective of noscf's presence)? **confused**


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