评估 O3LYP、KMLYP 和 MPW1K 泛函在选定过渡金属化合物方面与 B3LYP 的性能。
Evaluation of Functionals O3LYP, KMLYP, and MPW1K in Comparison to B3LYP for Selected Transition-Metal Compounds.
机构信息
Institute of Organic Chemistry, Technical University Dresden, Mommsenstrasse 13, D-01062 Dresden, Germany.
出版信息
J Chem Theory Comput. 2005 Sep;1(5):848-55. doi: 10.1021/ct049846+.
We have investigated the performance of the hybrid density functionals O3LYP, KMLYP, and MPW1K in comparison to B3LYP for predicting geometrical parameters of selected transition-metal compounds. We used different combinations of ECPs and basis sets (Stuttgart/Dresden 1997, LANL2DZ, 6-31G(d), 6-311++G(d,p)) to analyze the effect on selected transition-metal compounds. B3LYP is superior to the other three density functionals for the split valence double-ζ basis set 6-31G(d), contrary to what was reported for organic reactions. But in combination with the split valence triple-ζ basis set 6-311++G(d,p) O3LYP was clearly superior to all the other functionals. LANL2DZ performed worse in every case.
我们研究了混合密度泛函 O3LYP、KMLYP 和 MPW1K 相对于 B3LYP 在预测所选过渡金属化合物几何参数方面的性能。我们使用了不同的 ECP 和基组（Stuttgart/Dresden 1997、LANL2DZ、6-31G(d)、6-311++G(d,p)）的组合来分析对所选过渡金属化合物的影响。对于分裂价双ζ基组 6-31G(d)，B3LYP 优于其他三种密度泛函，这与有机反应的情况相反。但是，与分裂价三 ζ 基组 6-311++G(d,p) 结合使用时，O3LYP 明显优于所有其他泛函。在每种情况下，LANL2DZ 的性能都更差。
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