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.
Article
Quantifying and understanding errors in molecular geometries
https://doi.org/10.21203/rs.3.rs-47294/v1
This work is licensed under a CC BY 4.0 License
Journal Publication
published 10 Nov, 2020
Read the published version in The Journal of Physical Chemistry Letters →
Version 1
posted
You are reading this latest preprint version
molecular geometrics
electronic structure
bond angles
bond lengths
There is NO Competing Interest.
- sup.pdf
sup.pdf