Titlebook: Quantum Systems in Chemistry and Physics. Trends in Methods and Applications; Roy McWeeny,Jean Maruani,Stephen Wilson Book 1997 Springer S

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On the Evaluation of the Matrix Elements Between Non-Orthogonal Slater Determinantsr-value decomposition theorem a simple and general expression is derived for the cofactors needed in the L?wdin formula. The algorithm proposed has a cost in terms of CPU time proportional to .., . being the number of electrons, and does not present any problem of data storage.

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0927-0817 t, held at San Miniato, near Pisa, Italy, inApril 1996. .The Workshop brought together leading experts in theoretical chemistryand molecular physics with an interest in the quantum mechanicalmany-body problem. This volume provides an insight into the latestresearch in this increasingly important fie

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Optimized Effective Potential for Atoms and Moleculesbination of the exact exchange energy functional with the correlation energy functional of Colle and Salvetti works extremely well for atomic systems, while further improvement is required for molecular systems.

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I. Rosenblum,E. I. Dashevskaya,E. E. Nikitin,I. Oref