Objective The aim of tne project is the development of an integral-direct programme for calculating frequency-dependent polarizabilities and hyperpolarizabilities for the hierarchy CCS, CC2, CCSD, and CC3 of coupled cluster models. CC2 and CC3 are approximate coupled cluster models, designed with special emphasis on excitation energies and frequency-dependent properties, recently developed in the group of Poul Joergensen. It is intended to implement in these programmes the possibility to use atomic orbital basis sets that explicitly depend on the parameters of the electric fields. It is expected, that this approach will improve the convergence of polarizabilities with the basis set dimensions considerably. Combining the integral-direct technique with field-dependent orbitals, these methods can be expected to be applicable to molecules of potential interest for spectroscopical experiments and for the technology of optical devices. With the hierarchy of coupled cluster models it will be possible to obtain accurate results with an predictable error range. 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 TC06 - Surface Science, Colloids & Heterogenous Catalysis Call for proposal Data not available Funding Scheme RGI - Research grants (individual fellowships) Coordinator UNIVERSITY OF AARHUS EU contribution No data Address 140,Langelandsgade 140 8000 AARHUS C Denmark See on map Total cost No data Participants (1) Sort alphabetically Sort by EU Contribution Expand all Collapse all Not available Germany EU contribution No data Address See on map Total cost No data
