904 resultados para Force feild


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This CEPS Task Force Report focuses on how to improve water efficiency in Europe, notably in public supply, households, agriculture, energy and manufacturing as well as across sectors. It presents a number of recommendations on how to make better use of economic policy instruments to sustainably manage the EU’s water resources. Published in the run-up to the European Commission’s “Blueprint to Safeguard Europe’s Waters”, the report contributes to the policy deliberations in two ways. First, by assessing the viability of economic policy instruments, it addresses a major shortcoming that has so far prevented the 2000 EU Water Framework Directive (WFD) from becoming fully effective in practice: the lack of appropriate, coherent and effective instruments in (some) member states. Second, as the Task Force report is the result of an interactive process involving a variety of stakeholders, it is able to point to the key differences in interpreting and applying WFD principles that have led to a lack of policy coherence across the EU and to offer some pragmatic advice on moving forward.

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Drawing on discussions within a CEPS Task Force on the revised EU emissions trading system, this report provides a comprehensive assessment of the pros and cons of the various measures put forward by different stakeholders to address the level and stability of the price of carbon in the EU. It argues that the European Commission, the member states, the European Parliament and other stakeholders need to give serious consideration to introducing some kind of ‘dynamic’ adjustment provision to address the relatively inelastic supply. The report also suggests that there is a need to improve communication of market-sensitive information, for example by leaving the management of the ETS to a specialised body.

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We report an extended version of our normal coordinate program ASYM40, which may be used to transform Cartesian force constants from ab initio calculations to a force field in nonredundant internal (symmetry) coordinates. When experimental data are available, scale factors for the theoretical force field may then be optimized by least-squares refinement. The alternative of refining an empirical force field to fit a wide variety of data, as with the previous version ASYM20, has been retained. We compare the results of least-squares refinement of the full harmonic force field with least-squares refinement of only the scale factors for an SCF calculated force field and conclude that the latter approach may be useful for large molecules where more sophisticated calculations are impractical. The refinement of scale factors for a theoretical force field is also useful when there are only limited spectroscopic data. The program will accept ab initio calculated force fields from any program that presents Cartesian force constants as output. The program is available through Quantum Chemistry Program Exchange.