论文标题
量化和理解分子几何形状的错误
Quantifying and understanding errors in molecular geometries
论文作者
论文摘要
电子结构计算在化学的大多数分支中都是无处不在的，但是在能量和平衡几何形状中都有误差。量化数十个键角和键长的错误是一项艰巨的任务。引入了几何误差的单一自然量度，即几何能偏移（GEO）。 GEO链接几何误差的许多不同方面：不同方法的新排名，对特定几何参数中错误的定量洞察力以及对趋势不同方法的洞察力。 GEO还可以降低高级几何优化的成本，并显示何时几何误差扭曲方法的总体误差。共价相互作用和弱相互作用都给出了包括一些惊喜的结果。
Electronic structure calculations are ubiquitous in most branches of chemistry, but all have errors in both energies and equilibrium geometries. Quantifying errors in possibly dozens of bond angles and bond lengths is a Herculean task. A single natural measure of geometric error is introduced, the geometry energy offset (GEO). GEO links many disparate aspects of geometry errors: a new ranking of different methods, quantitative insight into errors in specific geometric parameters, and insight into trends with different methods. GEO can also reduce the cost of high-level geometry optimizations and shows when geometric errors distort the overall error of a method. Results, including some surprises, are given for both covalent and weak interactions.
