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.

中文翻译：

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量化和理解分子几何中的误差

电子结构的计算在化学的大多数分支中无处不在，但是在能量和平衡几何方面都存在误差。量化可能在数十个键合角度和键合长度中的误差是一项艰巨的任务。引入了一种几何误差的自然度量，即几何能量偏移（GEO）。GEO链接了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，并显示何时几何误差使方法的整体误差失真。共价相互作用和弱相互作用都给出了包括一些惊喜在内的结果。