Dear MS community,
My question is particularly addressed to CASTEP users: I'm trying to calculate
the second order susceptibilities to compare with experimental data according to
the anharmonic oscillator model (AHO), Journal of Molecular Structure: THEOCHEM,
Volume 954, Issues 1–3, 30 August 2010, Pages 22-35, and references therein.
How post-treatment of requested Optical Properties look like in the simplest case?
Who has similar experience, please, respond!
Kindly yours,
Artem