[QE-users] ICOHP lobster and bond strength

[Максим Арсентьев]

Dear QE users,

I'm trying to calculate the bond strength in diamond using quantum espresso
and lobster code. I got 9.0 eV for integrated ICOHP for C-C bond in
agreement with the results from other papers like this one
https://www.sciencedirect.com/science/article/abs/pii/S0008622319302945 .
Is it possible to exactly calculate the bond strength by ICOHP, or ICOHP is
only a qualitative assessment. Because 9.0 eV is too high maybe (it should
be 3.65eV).

-- 
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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