[QE-users] ICOHP lobster and bond strength

[Dr. K. C. Bhamu]

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 <ars21031960 at gmail.com> 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
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220205/d98816b7/attachment.html>