Titlebook: Explicitly Correlated Wave Functions in Chemistry and Physics; Theory and Applicati Jacek Rychlewski Book 2003 Springer Science+Business Me

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Heribert Meffert,Paul-Josef Pattrately the electron correlation effects can be accounted for. The correlation contribution usually constitutes only about 1% of the total electronic energy. Nevertheless, it plays a key role in our understanding of many phenomena of chemical interest, particularly those depending on energy differenc

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Neue Einkaufszentren im Ruhrgebiet using EC wave functions. Energies calculated from the electronic Schrödinger equation can then be used as the potential for solving the rotation-vibration problem of a molecule. This procedure (the Born-Oppenheimer, BO, approximation) neglects the coupling between the nuclear and electronic movemen

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Theory of Electron Correlationted. Excitation operators and .-particle density matrices play a central role. An important aspect of Fock-space theory is . of operators, which is closely related to . of properties. It is preferable to have a theory entirely in terms of additively separable quantities, such as e.g. the . of couple

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Explicitly Correlated Functions in Variational Calculationsns are able to achieve the spectroscopic accuracy in atomic and molecular energy calculations (errors of the order of one .hartree). Several methods using different expressions of .. dependence have been developed. They can be divided into two groups depending on the form of the correlation factor u