| 期刊全稱 | A General SCF Theory | | 影響因子2023 | Ramon Carbo,Josep M. Riera | | 視頻video | http://file.papertrans.cn/141/140849/140849.mp4 | | 學(xué)科分類 | Lecture Notes in Chemistry | | 圖書封面 |  | | 影響因子 | We live in a molecular world, almost closed shell in nature, and for this reason Chemistry has been a science dealing with closed shell mol- ecules. However, the high degree of experimental sophistication reached in the past decade has made more apparent the role of open shell structures in chemical research. A parallel phenomenon can be observed in the development of SCF theory, where closed shell molecular calculations at any level of complexity compose the main body of references which can be obtained in Quantum Chemistry today. Besides the linkage between experimental and theoretical behaviour, there are, obviously, other reasons which can be attached to a lack of molecular open shell calculations. Among others, there was no connec- tionbetween closed or open shell theoretical treatments. In this manner, many computational features used by closed shell connoisseurs have not been extended to other computational areas. Since the work of Roothaan in 1960, the open shell molecular landscape has been, the- oretically, a very closed one. Further development of SCF theory, which has led to an outburst of multiconfigurational procedures, has paid no, or very faint, attention to the int | | Pindex | Textbook 1978 |
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