Multicoefficient Density Functional Theory (MC-DFT)

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• 作者：Jien-Lian Chen ; Yi-Lun Sun ; Kuo-Jui Wu ; Wei-Ping Hu
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：February 7, 2008
• 年：2008
• 卷：112
• 期：5
• 页码：1064 - 1070
• 全文大小：43K
• 年卷期：v.112,no.5(February 7, 2008)
• ISSN：1520-5215

文摘

We have systematically tested the performance of several pure and hybrid versions of density functionalmethods on different types of molecular energies by combining energies calculated using more than onebasis sets. Most hybrid functionals show important performance improvement as compared to methods usingonly a single basis set. The results suggest that, in many cases, scaling the basis set corrections is also importantfor density functional theory calculation. The best method, the B1B95 functional using the cc-pVDZ/cc-pVTZ/aug-cc-pVDZ basis set combination, achieves an average accuracy of 1.76 kcal/mol on a database of109 atomization energies, 38 hydrogen-transfer barrier heights, 38 non-hydrogen-transfer barrier heights, 13ionization potentials, and 13 electron affinities.