Titlebook: Advanced Theories and Computational Approaches to the Electronic Structure of Molecules; Clifford E. Dykstra Book 1984 D. Reidel Publishin

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https://doi.org/10.1007/0-306-47520-0on moments with respect to the number of reference configurations and internal orbitals is investigated. Finally, a brief survey of recent applications of this method for calculating potential energy functions and radiative lifetimes of electronically excited states is presented.

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https://doi.org/10.1007/0-306-47520-0been uniform: rather, different functions of the average computer have improved in performance by different degrees. In order to design optimally efficient computational methods, such changes in computer architecture and performance profile must be carefully analyzed.

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Book 1984he field but also to anyone else who has used quantum chemical results to guide their own investiga­ tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally tractable

analogous

1389-2185 rking in the field but also to anyone else who has used quantum chemical results to guide their own investiga­ tions. The progress in calculating the electronic structures of molecules has occurred through the truly ingenious theoretical and methodological developments that have made computationally

Organization

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https://doi.org/10.1007/0-306-47520-0d set of valence orbitals. As such they correct for a major deficiency in the Hartree-Fock model. While the GVB, FORS, and CASSCF methods permit the use of a larger orbital set, a scheme which provides a consistent description of molecular systems with an expanded set has yet to be developed.

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https://doi.org/10.1007/0-306-47520-0 basic formalism of quantum mechanics as expressed in matrix form, this field of science is acutely dependent on the capability of performing high-speed floating point arithmetic as well as being able to manipulate large quantities of data.

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