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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Reliability of computed molecular structures.

Yi-Liang Zhang¹, Fu-Li Wang¹, Ai-Min Ren²

¹College of Chemistry, Jilin University, Changchun, China.

Journal of Computational Chemistry

|January 13, 2022

Summary

This summary is machine-generated.

Evaluating 30 computational chemistry methods for molecular structure optimization revealed significant issues, with BHandH and LC-wPBE showing the most reliable performance for problematic molecules. Large basis sets are crucial for accurate results.

Keywords:

ab initio calculations bond angle bond length density-functional theory methods limit of computation

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Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Modeling

Background:

Accurate molecular structure prediction is vital for understanding chemical properties and reactions.
Assessing the reliability of various computational methods is essential for guiding research choices.

Purpose of the Study:

To evaluate the performance of 30 density-functional theory (DFT) methods and 7 basis sets for molecular structure optimization.
To identify the most reliable and accurate computational approaches for predicting molecular geometries.

Main Methods:

Optimization of 1342 molecules using 30 distinct computational methods.
Systematic comparison of problematic and failed molecular structures across different methods and basis sets.
Calculation of mean absolute deviations (MAD) for bond angles and lengths.

Main Results:

21.54% of molecules showed problematic structures, and 8.35% failed optimization.
BHandH and LC-wPBE were identified as the most reliable methods for problematic molecules.
Specific methods (e.g., DSDPBEP86, MP2) combined with large basis sets (e.g., aug-cc-pVQZ) yielded the most accurate bond lengths and angles.

Conclusions:

Many DFT methods exhibit encouraging performance for molecular structure prediction.
Larger basis sets, often exceeding cc-pVTZ, are generally required for high accuracy.
The optimal combination of method and basis set may represent the current limit of computational chemistry for structural predictions.