PM6方法在固态建模中的应用。
Application of the PM6 method to modeling the solid state.
作者信息
Stewart James J P
机构信息
Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA.
出版信息
J Mol Model. 2008 Jun;14(6):499-535. doi: 10.1007/s00894-008-0299-7. Epub 2008 May 1.
Abstract
The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.
摘要
最近开发的PM6方法在模拟各种有机和无机晶体固体的多种性质方面的适用性已得到研究。尽管所研究的大多数体系的几何结构都能以较高的精度再现，但在少数固体的预测结构中发现了严重误差。对这些误差的来源进行了研究，并提出了一种改进该方法的策略。
Zotero 插件