Objective 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. Fields of science natural sciencesmathematicsapplied mathematicsmathematical model Programme(s) FP4-TMR - Specific research and technological development programme in the field of the training and mobility of researchers, 1994-1998 Topic(s) 0302 - Post-doctoral research training grants TC05 - Computational Chemistry & Modelling Call for proposal Data not available Funding Scheme RGI - Research grants (individual fellowships) Coordinator UNIVERSITY OF AARHUS Address 140,langelandsgade 140 8000 Aarhus c Denmark See on map EU contribution € 0,00 Participants (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all Not available Italy EU contribution € 0,00 Address See on map
