cp2k and Bader analysis

Jörg Saßmannshausen jorg.sassm... at strath.ac.uk
Fri Sep 18 11:15:55 CEST 2009


Dear all

I was wondering whether it is possible (at least in theory) to use cp2k to 
generate the wavefunktion-file for Bader's AIM analysis.
So basically I would need an ASCII file, similar to the uploaded file (which 
is the file for propene). Is that possible at all with cp2k or as we are 
using plane waves here not possible?

The file location is:
http://groups.google.com/group/cp2k/web/bader-aim-file.wfn

All the best from Glasgow!

Jörg 

-- 
*************************************************************
Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
295 Cathedral St.
Glasgow
G1 1XL

email: jorg.sassm... at strath.ac.uk
web: http://sassy.formativ.net

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