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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