EDF2: A density functional for predicting molecular vibrational frequencies
EDF2: A density functional for predicting molecular vibrational frequencies
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DOI：
10.1071/ch03263
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发表时间：
2004-01-01
影响因子：
1.1
通讯作者：
Gill, PMW
中科院分区：
文献类型：
--
作者：
Lin, CY;George, MW;Gill, PMW
大多数分子振动光谱的计算是基于谐波近似，但与实验非谐波频率进行比较（通常在经验标度之后）。在这种情况下观察到的任何一致性都必须归因于偶然的误差抵消，当然最好是制定一种更严格的计算方法。在本文中，我们介绍了一个新的密度泛函模型（EDF2），明确设计，以产生准确的谐波频率，我们提出了各种各样的分子的实验谐波频率是已知的数值结果。EDF2模型被发现是显着更准确的比其他DFT模型和竞争的计算昂贵的CCSD（T）方法。
The majority of calculations of molecular vibrational spectra are based on the harmonic approximation but are compared (usually after empirical scaling) with experimental anharmonic frequencies. Any agreement that is observed in such cases must be attributable to fortuitous cancellation of errors and it would certainly be preferable to develop a more rigorous computational approach. In this paper, we introduce a new density functional model (EDF2) that is explicitly designed to yield accurate harmonic frequencies, and we present numerical results for a wide variety of molecules whose experimental harmonic frequencies are known. The EDF2 model is found to be significantly more accurate than other DFT models and competitive with the computationally expensive CCSD(T) method.