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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC.

Michelle Lynn Hall¹, Jing Zhang, Arteum D Bochevarov

¹Department of Chemistry, Columbia University, 3000 Broadway, New York, NY, 10027.

Journal of Chemical Theory and Computation

|February 3, 2011

Summary

This study introduces continuous localized orbital corrections (CLOCs) to improve Density Functional Theory (DFT) reaction coordinate accuracy. The new DFT-CLOC method offers highly accurate reaction pathways with minimal computational cost.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Localized Orbital Correction (LOC) methodology enhances thermochemical property accuracy at Density Functional Theory (DFT) stationary points.
Extending corrections from stationary points to the entire reaction coordinate (RC) is crucial for accurate chemical process modeling.

Purpose of the Study:

To develop and validate continuous localized orbital corrections (CLOCs) for DFT reaction coordinates.
To assess the accuracy and computational efficiency of the new DFT-CLOC method across diverse reaction types.

Main Methods:

Development of the continuous localized orbital corrections (CLOCs) methodology.
Application of DFT-CLOC to various post-Hartree-Fock (post-HF) reaction coordinate profiles.
Testing robustness across sigmatropic shifts, Diels-Alder reactions, electrocyclizations, and radical reactions.

Main Results:

The DFT-CLOC method significantly improves the accuracy of reaction coordinates compared to uncorrected DFT.
The computational cost of DFT-CLOC is only marginally higher than standard DFT calculations.
The method demonstrates robustness across a wide range of chemical reaction types.

Conclusions:

Continuous localized orbital corrections (CLOCs) provide a computationally efficient and accurate approach for modeling entire reaction coordinates.
DFT-CLOC offers a significant advancement for theoretical studies of chemical reactions.