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 .
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 (

Responder a