I have covered ICOHP and ICOOP in my recent work (1) for a hydrocarbon
molecule.
I also got the same value. I have verified it using C2H6, C2H4 and C2H2. So
it may be a qualitative information.
(1). https://www.sciencedirect.com/science/article/abs/pii/S0360319922001008
Regards
Bhamu
On Sat, Feb 5, 2022, 4:13 AM Максим Арсентьев wrote:
> 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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> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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