Pauling's bond order

Toshi bgh... at gmail.com
Wed Jan 10 06:39:04 UTC 2018


Hi all,

I'm doing QM/MM Metadynamics simulation to observe Sn2 reaction.
And I want to see how Pauling's bond order changes in the course of 
simulation.
Does anyone know how to calculate Pauling's bond order from cp2k output 
file??
Thanks in advance.

Best regards,
Toshi
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