[Wien] transition state calculations
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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