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Hi!

How do I calculate the ionization energy of a molecular system, i.e., the energy change of (neutral system) + ne ->(a system charged with n electrons), where n = 1, 2, amd 3 ?
Is following correct?

(1) calculate energy of a neutral system (= E_neutral)
(2) calculate the energy of the system( = E_charged) charged with n electrons bysetting

(a) IDIPOL = 4
(b) NELECT = a proper number of the charged system desired.

(3) and delta_E = E_charged - E_neutral

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Specific Questions
(A) Is the calculation of the charged system correct? Do I need any other parameters more?

(B) Is this way of calculating the ionization energy correct?


Thank you

Check out:

Makov and Payne. PRB vol 51, number 7, 1995.

and

Lento, Mozos, and Nieminen. J Phys Cond Matter, 14 (2002) 2637-2645.

you can find a few examples of this correction in combination with vasp if you just do a search on who's referencing these.