Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation.
Complex basis functions revisited: implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation.
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重新审视复杂的基函数：在静态交换近似内应用四氟化碳和芳香族含氮杂环实现。
DOI：
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发表时间：
2015
影响因子：
4.4
通讯作者：
C. McCurdy
中科院分区：
文献类型：
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作者：
Alec F. White;M. Head‐Gordon;C. McCurdy
本文回顾了计算分子共振位置和共振宽度的复基函数方法。一个开放的和有效的实现描述。复杂的基础上的基础上的要求进行了调查内的计算成本低廉的静态交换近似，和调查的结果导致一个层次的基础上的复杂的基础函数计算小分子。这些基组，然后应用在静态交换计算中的一些较大的分子与多个低能量形状共振：四氟化碳，苯，吡啶，嘧啶，吡嗪，和s-三嗪。结果表明，更复杂的方法，使用复杂的基函数是值得追求在寻找准确的和计算上可行的方法计算分子系统中的共振能。
The method of complex basis functions for computing positions and widths of molecular resonances is revisited. An open-ended and efficient implementation is described. The basis set requirements of the complex basis are investigated within the computationally inexpensive static-exchange approximation, and the results of this investigation lead to a hierarchy of basis sets for complex basis function calculations on small molecules. These basis sets are then applied in static-exchange calculations on some larger molecules with multiple low energy shape resonances: carbon tetrafluoride, benzene, pyridine, pyrimidine, pyrazine, and s-triazine. The results indicate that more sophisticated methods using complex basis functions are worth pursuing in the search for accurate and computationally feasible methods for computing resonance energies in molecular systems.