Bond Dissociation Energy


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Just Got Here
1:34:48 PM PDT - Mon, Sep 17th 2012
Hello,

I've been feeling my way around the more fundamental aspects of NWChem for bond structure studies.

I've been using UF6 as my example molecule (no shortage of literature values to compare against). I've been performing scf/rhf calculations (geometry optimization and frequencies) and I'm wondering if there's a straightforward way to compute the bond dissociation energy? It feels like I'm missing the blindingly obvious.

Thanks,
Tom