Subject: "work function" calculation for molecule

From: paul nuber <paulnuber2^at^yahoo.com.hk>
Date: Thu, 8 Jul 2004 20:58:43 +0800 (CST)

Dear all
 
Is it reasonable to use a planewave code to calculate the ionization energy of a molecule?
 
I mean the usual way of doing this for solid surface is that one makes a difference of the electrostatic potential at vacuum and the bulk fermi energy.  
 
thanks in advance for your answer
Paul

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