期刊
CHEMICAL PHYSICS LETTERS
卷 568, 期 -, 页码 161-166出版社
ELSEVIER
DOI: 10.1016/j.cplett.2013.02.069
关键词
-
资金
- Czech Science Foundation [P208/12/G016]
- operational program Research and Development for Innovations of the European Social Fund [CZ1.05/2.1.00/03/0058]
- Praemium Academiae, Academy of Sciences of the Czech Republic
In this Letter, we compare the recently released semiempirical method PM7 with its predecessor, PM6 with post-SCF corrections. These corrections were introduced in order to improve the description of noncovalent interactions (dispersion, hydrogen bonds and halogen bonds) and have become an integral part of PM7. A large collection of data on noncovalent interactions, covering not only interaction energies but also conformational changes and geometries, is used as a benchmark. Among the methods tested, PM6 with the latest corrections (PM6-D3H4X) yields the best results. PM7 yields only slightly worse results but brings additional improvements in the description of other molecular properties. (C) 2013 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据