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Date: Tue, 21 Mar 2006 07:00:00 +0100
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Forum: Announcements

Topic: PhD position available at University of Glasgow

Link	Post Time	Author	Message Excerpt
83	20 Mar 2006, 10:03 AM CET	jmcgrady	A PhD position is available in the group of Prof John McGrady at the University of Glasgow. Further details can be found at http://www.chem.gla.ac.uk/staff/johnmcg/index.html

Forum: ADF

Topic: HOMO-LUMO energies for charged species

Link	Post Time	Author	Message Excerpt
85	20 Mar 2006, 05:03 PM CET	Alexei Yakovlev	Generally, when your molecule is negatively charged you get all 1-electron levels pushed up and vice versa. When you add four protons to your molecule, you add their potential to the Hamiltonian so the 1-electron levels go down. So, I'd say you cannot directly compare 1-electron levels of two molecules with different charges. Alexei

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Received on 2006-03-21 07:00:01