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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Basis Set Dependence of Interaction Energies Computed Using Composite Post-MP2 Methods.

James A Platts¹, J Grant Hill², Kevin E Riley³

¹School of Chemistry, Cardiff University , Park Place, Cardiff CF10 3AT, United Kingdom.

Journal of Chemical Theory and Computation

|November 22, 2015

Summary

Composite post-MP2 ab initio methods accurately describe noncovalent interactions using small basis sets. Explicitly correlated coupled cluster (CCSD-F12a) methods, with scaled triples, achieve near-complete basis set accuracy for interaction energies.

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Published on: October 12, 2019

Area of Science:

Computational Chemistry
Quantum Chemistry
Theoretical Chemistry

Background:

Accurate computation of noncovalent interactions is crucial in chemistry.
Post-Møller–Plesset perturbation theory (MP2) methods are widely used but can be computationally expensive.
Small basis sets are desirable for computational efficiency.

Purpose of the Study:

To evaluate the performance of composite post-MP2 ab initio methods with small basis sets for noncovalent interactions.
To benchmark these methods against the S66 data set.
To assess the impact of explicit correlation and basis set size on interaction energy calculations.

Main Methods:

Utilized explicitly correlated coupled cluster (CCSD-F12a) methods.
Employed the S66 data set for benchmarking.
Investigated the effect of scaling perturbative triples (T*) and spin component scaling (SCS).
Examined basis set dependence using aug-cc-pVDZ and 6-31G*(0.25).
Applied interpolation of local MP2 and MP3 methods.

Main Results:

CCSD-F12a with aug-cc-pVDZ achieved near-complete basis set limit accuracy (ca. 0.1 kcal/mol).
Scaling triples (CCSD(T*)-F12a) improved agreement with benchmark values (RMSE = 0.13 kcal/mol, 3%).
The small 6-31G*(0.25) basis set yielded accurate CCSD(T) interaction energies (RMSE = 0.15 kcal/mol, 4%).
Spin component-scaled CCSD-F12a (SCS-CCSD-F12a) showed improved accuracy (RMSE = 0.08 kcal/mol, 2%).
Interpolated local MP2 and MP3 methods accurately reproduced benchmark data.

Conclusions:

Composite post-MP2 methods with small basis sets offer a computationally efficient yet accurate approach for noncovalent interactions.
Explicitly correlated methods, particularly with scaled triples or SCS, provide high accuracy.
The 6-31G*(0.25) basis set is effective for traditional CCSD(T) calculations of noncovalent interactions.