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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Low-Cost Quantum Chemical Methods for Noncovalent Interactions.

Jan Gerit Brandenburg¹, Manuel Hochheim¹, Thomas Bredow¹

¹Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.

The Journal of Physical Chemistry Letters

|August 15, 2015

Summary

Low-cost semiempirical methods offer efficient and accurate descriptions of noncovalent interactions for large-scale chemistry applications. These methods provide significant computational savings with performance comparable to more computationally intensive approaches.

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Area of Science:

Computational Chemistry
Theoretical Chemistry
Molecular Modeling

Background:

Accurate description of noncovalent interactions is crucial for supramolecular chemistry, biomolecular applications, and crystal structure prediction.
While Density Functional Theory (DFT-D) is effective, faster, low-cost methods are needed for large-scale computations.

Purpose of the Study:

To review the current state-of-the-art in minimal basis set, semiempirical molecular-orbital-based methods.
To evaluate the performance of these methods for describing intermolecular interactions.

Main Methods:

Discussion of various approximation levels based on canonical Hartree-Fock or semilocal density functionals.
Examination of performance on diverse molecular complexes and organic solids.
Comparison of results with first-principle Density Functional Theory (DFT) calculations.

Main Results:

Low-cost methods achieve mean unsigned deviations of binding energies typically 10-30% from reference data.
Performance is comparable to DFT-D, with deviations only twice as large.
Significant computational savings of up to two orders of magnitude are possible.

Conclusions:

Semiempirical methods provide a viable and efficient alternative for studying noncovalent interactions in large systems.
These methods are particularly effective for neutral or moderately polar systems.
The balance between accuracy and computational cost makes them suitable for various chemical applications.