Quantifying and Understanding Errors in Molecular Geometries
Quantifying and Understanding Errors in Molecular Geometries
复制标题
量化和理解分子几何中的错误
DOI：
10.1021/acs.jpclett.0c03034
复制
发表时间：
2020
期刊：
影响因子：
--
通讯作者：
and Burke, Kieron
中科院分区：
文献类型：
--
作者：
Vuckovic, Stefan;and Burke, Kieron
电子结构计算在化学的大多数分支中是普遍存在的，但所有这些都在能量和平衡几何中存在错误。量化可能几十个键角和键长的误差是一项艰巨的任务。介绍了几何误差的一种自然度量，即几何能量偏移（GEO）。GEO将几何误差的许多不同方面联系起来：不同方法的新排名，对特定几何参数误差的定量洞察，以及对不同方法趋势的洞察。GEO还可以降低高级几何优化的成本，并显示几何误差何时扭曲了方法的总体误差。结果，包括一些惊喜，给出了共价和弱相互作用。
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.