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Variational Theorem Bounds on Excited States

Just as the lowest eigenvalue has been shown to be an upper bound to the exact ground-state energy, more generally, any eigenvalue tex2html_wrap_inline3758 can be shown to be an upper bound to the corresponding exact excited state energy tex2html_wrap_inline3655 [15]. In fact, one can also show that as other N-electron basis functions are added to the CI procedure, the eigenvalues obey the MacDonald-Hylleraas-Undheim relations [15, 16]
equation804
where m is the number of N-electron basis functions.  



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