In this presentation, I will discuss the development and broader applications of atom-centered potentials (ACPs) in computational chemistry, then focus on water-specific ACPs. Water-specific ACPs were developed using accurate ab initio reference data to correct the deficiencies of the BHandHLYP density functional in the calculation of absolute and relative binding energies of water clusters. In conjunction with aug-cc-pVTZ basis sets it is possible to obtain absolute binding energies for water clusters containing up to 10 H2O molecules to within 0.04 kcal/mol per water molecule. In contrast, dispersion-corrected BHandHLYP/aug-cc-pVTZ predicts binding energies with errors as large as 6 kcal/mol for (H2O)10 in the absence of ACPs. The ACP approach is likely one of the most accurate and efficient methods for predicting the structures and binding energies for large water clusters.

Accurate modeling of water clusters with density-functional theory using atom-centered potentials

255th National Meeting (2018)

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