[Ifeffit] Ab initio calculations

Carlo Segre segre at iit.edu
Mon Apr 6 14:37:36 CDT 2009

Hi Luanga:

YOu will need to get FEFF8

Details are available at



On Mon, 6 Apr 2009, Luanga Nchari wrote:

> I would like to do ab initio calculations to get a theoretical XANES spectra. I have XYZ coordinates.....
> Could somebody remind me how I can run this on my PC.
> Cheers,
> Luanga

Carlo U. Segre -- Professor of Physics
Associate Dean for Special Projects, Graduate College
Illinois Institute of Technology
Voice: 312.567.3498            Fax: 312.567.3494
segre at iit.edu   http://www.iit.edu/~segre   segre at debian.org

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