Objective
Quantum chemists seek to develop reliable computational methods which deliverchemical accuracy (4 kJ/mol). The predominant limitation in many of the state of the art methods is that a huge 1-particle basis set is required to achieve this accuracy. Recently , new explicitly correlated methods have been developed which include the inter-electron distance explicitly in the basis functions, and are capable of delivering chemical accuracy using the relatively small standard basis sets available. However, the high ly promising explicitly-correlated coupled-cluster method does not currently match this potential due to the approximations used in the evaluation of the integrals introduced in explicitly-correlated methods. We propose to address this limitation through t he use of auxiliary basis function techniques such that the potential of this method is realised. We propose to implement these developments within the computational package DIRCCR12-OS which is able to perform explicitly-correlated coupled-cluster calcula tions in both open and closed shell systems, and makes use of highlyefficient computational techniques such as parallelisation. The resulting computational tool will be capable of performing near basis set limit coupled-cluster calculations at a similar co st to regular coupled cluster calculations, yielding unprecedented accuracy for medium sized open and closed shell systems. We propose to use this new tool to investigate pi stacking van der Waals complexes whose interaction energies are of the order of 10 kJ/mol, and are important in many areas of chemistry such as the structure of proteins. Weak interactions such as these have hitherto been inaccessible to reliable prediction due to the basis set truncation error.
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 biological sciences biochemistry biomolecules proteins
- natural sciences computer and information sciences computational science
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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.
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.
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.
FP6-2002-MOBILITY-5
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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.
Coordinator
KARLSRUHE
Germany
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.