Research objectives and content
Aims of this project are the theoretical development, computational implementation and application of Coupled Cluster Response approaches for accurate, gauge-invariant, determinations of magneto-optical properties, in particular for the CC method hierarchy CCS, CC2, CCSD, CC3. In order to achieve gauge invariance of the computed properties and improve basis set convergence, the possibility of using atomic orbital basis sets explicilty dependent on the magnetic field - the so-called GIAO - would be implemented. Combining integral-driven techniques with field-dependent orbitals, these approaches would be applicable to molecules of real interest in spectroscopic experiments.
Training content (objective, benefit and expected impact)
The CC approach for molecular properties is among the most promising presently in the literature. The implementation of CC response functions with GIAO will allow the calculation of magnetically induced molecular properties, with levels of accuracy unachievable with other methods currently available. It is firmly believed that accurate theoretical calculations play a fundamental role for the correct interpretation of the information extracted from the extremely complex magneto-optical experiments.
This project will give the applicant the possibility to gain fundamental experience in the field of electronic structure determinations, in particular on theoretical and computational aspects of magneto-optics, response functions and gauge invariant calculations of magnetic properties.