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

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發(fā)表于 2025-3-21 16:37:00 | 只看該作者 |倒序瀏覽 |閱讀模式
期刊全稱Advanced Theories and Computational Approaches to the Electronic Structure of Molecules
影響因子2023Clifford E. Dykstra
視頻videohttp://file.papertrans.cn/147/146342/146342.mp4
學科分類Nato Science Series C:
圖書封面Titlebook: Advanced Theories and Computational Approaches to the Electronic Structure of Molecules;  Clifford E. Dykstra Book 1984 D. Reidel Publishin
影響因子That there have been remarkable advances in the field of molecular electronic structure during the last decade is clear not only to those working 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 tractable the underlying physics of electron distributions around a collection of nuclei. At the same time there has been consider- able benefit from the great advances in computer technology. The growing sophistication, declining costs and increasing accessibi- lity of computers have let theorists apply their methods to prob- lems in virtually all areas of molecular science. Consequently, each year witnesses calculations on larger molecules than in the year before and calculations with greater accuracy and more com- plete information on molecular properties. We can surely anticipate continued methodological develop- ments of real consequence, and we can also see that the advance in computational capability is not about to slow down. The recent intr
Pindex Book 1984
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沙發(fā)
發(fā)表于 2025-3-21 21:24:01 | 只看該作者
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.
板凳
發(fā)表于 2025-3-22 04:03:01 | 只看該作者
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.
地板
發(fā)表于 2025-3-22 06:20:40 | 只看該作者
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
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發(fā)表于 2025-3-22 12:15:43 | 只看該作者
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
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發(fā)表于 2025-3-22 19:29:41 | 只看該作者
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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發(fā)表于 2025-3-22 22:12:36 | 只看該作者
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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