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N-electron wavefunction quality

Open mzmansour opened this issue 9 months ago • 1 comments

Is there is a way to check the quality of N-electron orbitals? How I know that I do not need more orbitals to be included in calculations?

mzmansour avatar Mar 24 '25 13:03 mzmansour

I think it depends on the accuracy you want.

You can compare the calculated energy levels with the experimental ones ( or NIST tables) and/or compare the calculated transition probabilities with the experiments ( or NIST tables)

mzmansour avatar Jul 05 '25 09:07 mzmansour