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6:03 AM
posted on May 13, 2022 by right-north

I would like to calculate dyson orbitals for following cases, EE_state = (HOMO-i)^1…(LUMO+j)^1 -----> IP_state = (HOMO-i)^0…(LUMO+j)^1 or (HOMO-i)^1…(HOMO-k)^1…(LUMO+j)^1 (i,j,k are natural numbers) These states differ by 1 electron, but the neutral ground state and this IP_state differ by 2 electrons. If I calculated IP states by reference to a neutral ground state, I c

 

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