Computational Chemistry

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.


Supervisor: Eduard Matito (email)
Donostia International Physics Center, Donostia-San Sebastian