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.
Fields of science (EuroSciVoc)
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Programme(s)
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Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
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Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
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Funding Scheme
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Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Coordinator
8000 AARHUS C
Denmark
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.