[Wien] transition state calculations

Michael Gurnett michael.gurnett at kau.se
Fri Sep 26 14:36:17 CEST 2003

I was wondering if one performs calculations using Slater transition 
states for core-levels do I have to perform a full calculations for all 
atoms of interest ie remove 0.5 electrons and add 0.5 in mixer or can I 
remove 0.5 electrons from all atoms N and then add N*0.5 in mixer. I'm 
looking at about 20 atoms so 45 days doesn't sound like a good idea. 
Would be good if I could do it all in a single calculation.


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