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Cluster Calculations

To: "FEFF Users" <feffusers@u.washington.edu>
Subject: Cluster Calculations
From: Norbert Weiher <weiher@tech.chem.ethz.ch>
Date: Mon, 14 Apr 2003 00:38:32 +0200
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Hi folks,
I just got into the calculation of XANES and LDOS for different Iron 
containing clusters. One question sprang to my mind, which I'd like to get 
your opinion on:

If I'm doing something like an Fe(OH)3-O-Fe(OH)2-O-Fe(OH)3 chain, then the Fe 
atoms in the centre and the ones at the sides have different chemical 
surroundings. So do I have to run FEFF twice, each time setting one of the 
two as absorbing atom and average over these two calculations? Or does one 
run with one of the two centers do the trick (I don't actually think so...)?

I'd be happy to see what you think about this.

Regards,

Norbert
-- 
Dr. rer. nat. Norbert Weiher (norbertweiher@yahoo.de)
Laboratory for Technical Chemistry - ETH Hönggerberg
HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

Follow-Ups:
- Re: Cluster Calculations
  - From: "John J. Rehr" <jjr@leonardo.phys.washington.edu>

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