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A research article written by Regents Professor Donald Truhlar and Research Assistant Ewa Papajak was one of the 20 most read in the August issue of the Journal of Chemical Physics.
The article, "What are the Most Efficient Basis Set Strategies for Correlated Wave Function Calculations of Reaction Energies and Barrier Heights?, looks at several approaches for estimating accurate reaction energies.
The abstract for the article is: "As electronic structure methods are being used to obtain quantitatively accurate reaction energies and barrier heights for increasingly larger systems, the choice of an efficient basis set is becoming more critical. The optimum strategy for achieving basis set convergence can depend on the way that electron correlation is treated and can take advantage of flexibility in the order in which basis functions are added. Here we study several approaches for estimating accurate reaction energies and barrier heights from post-Hartree–Fock electronic structure calculations. First and second, we evaluate methods of estimating the basis set limit of second order Møller-Plesset perturbation theory and of coupled cluster theory with single and double excitations and a quasiperturbative treatment of connected triple excitations by using explicitly correlated basis functions (in the F12a implementation) along with valence, polarization, and diffuse one-electron basis functions. Third, we test the scheme of adding a higher-order correction to MP2 results (sometimes called MP2/CBS + ΔCCSD(T)). Finally, we evaluate the basis set requirements of these methods in light of comparisons to Weizmann-3.2, Weizmann-4, and CCSDT(2)Q/CBS+CV+R results."
The Journal of Chemical Physics is published by the American Institute of Physics. The article can be read online and a PDF download is available.