Dear SIESTA users, I'm trying to calculate the bond strength in diamond using SIESTA. 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
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
