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H_eff in XMCQDPT
How to estimate the size of H_eff in XMCQDPT (nstate or kstate keys)? I know that for 1 excited state H_eff of 10-12 states is enough, but typically I need 3-4 excited states. Does this proportion keeps for higher-lying states?
Sun May 29 '11 5:11pm
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