## Theory Project: Computational calculation of nonlinear optical properties

In this project an extensive assessment of the
performance of a wide palette of density functional approximations in
predicting the electric properties of some selected
complexes. To this end, the student will compute the electronic and vibrational
contributions to the electric polarizability and the first and second
hyperpolarizabilities, using the CCSD(T)/aug-cc-pVTZ level of
theory as reference. CAM-
B3LYP, LC-BLYP, M06, M06-2X, and MN15
density functional approximations will be studied. We expect the student to have basic knowledge of quantum chemistry and experience with computational software will be specially appreciated. At the end of this project, the student will have acquired knowledge on computational chemistry calculations (geometry optimization, single-point calculations, response properties) as well as the theoretical background of molecular properties. Students of chemistry and physics are specially encouraged to apply.

Mode: REMOTE WORK

**Supervisor:** Eduard Matito (email)

Donostia International Physics Center, Donostia-San Sebastian