From owner-chemistry- at -ccl.net Fri Feb 18 16:40:00 2011
From: "Wang, Yixuan yixuan.wang],[asurams.edu" <owner-chemistry|server.ccl.net>
To: CCL
Subject: CCL: IP and EA for infinite systems
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X-Original-From: "Wang, Yixuan" <yixuan.wang * asurams.edu>
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Date: Fri, 18 Feb 2011 20:40:21 +0000
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Sent to CCL by: "Wang, Yixuan" [yixuan.wang{=}asurams.edu]
Dear All,

If you are familiar with, could you talk a little about the procedures to calculate IP ( work function) and EA for infinite systems with DMOl3, or other software implementing periodic DFT?

Thanks in advance   

Yixuan Wang, Ph.D
Associate Professor
Department of Chemistry
Albany State University
Albany, GA 31705
Tel: 229-430-7843