Project description
Simulating molecular vibrations
Atoms in molecules undergo internal, periodic motions known as molecular vibrations which determine the chemical and physical properties of the molecule. These vibrations involve movements such as stretching, bending, and twisting of the bonds that hold the atoms together. Vibrational spectroscopy studies these vibrations and reveals key structural and dynamic information. With the support of the Marie Skłodowska-Curie Actions programme, the HOOD project aims to improve how these vibrations are simulated using computational quantum chemistry. Current high-accuracy methods are too costly for large molecules. HOOD will develop a tool that focuses on the most important regions of a molecule, enabling the investigation of complex molecular systems.
Objective
Spectroscopy involving molecular vibrations is an important class of experimental techniques, and accurate simulation tools based on computational quantum chemistry can greatly enhance our understanding and interpretation of the observed phenomena in these experiments. The most accurate quantum chemical methods are, however, very computationally expensive when applied to a full molecular system. Multilevel methods represent a promising approach for applying such accurate quantum chemical theory to calculate molecular properties for larger systems at a significantly reduced cost by concentrating the high-accuracy description to a limited part of the molecule. The goal of HOOD is to develop an efficient computational tool with multilevel capability for properties associated with molecular vibrations with coupled cluster as the underlying quantum chemical method. A novel tool will be applied for the derivation of so-called geometric derivatives which are fundamental in the evaluation of these vibrational properties. State-of-the-art software will provide the performance-optimized basic multilevel coupled cluster functionality upon which the HOOD feature can be built. Thanks to these tools, the complexity of the derivation and implementation processes – which constitute the core of this proposal – is significantly reduced, putting the goal within reach. The successful completion of HOOD will provide the scientific community with a state-of-the-art tool, uniquely facilitating high-accuracy studies of advanced vibrational spectroscopies and significantly expanding the range of systems for which these kind of studies can be undertaken.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- natural sciences computer and information sciences software
- natural sciences physical sciences optics spectroscopy
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA)
MAIN PROGRAMME
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Topic(s)
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.
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.
Funding Scheme
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.
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.
HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) HORIZON-MSCA-2024-PF-01
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
9019 Tromso
Norway
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.