Application of the PM6 method to modeling the solid state

被引：0
|
作者：
James J. P. Stewart
机构：
[1] Stewart Computational Chemistry,
来源：
Journal of Molecular Modeling | 2008年 / 14卷
关键词：
PM6; Solid state; Periodic boundary conditions; Minerals; Unit cell; Hydrogen bonding;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
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.
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