The community of computational chemists needs to address several issues in order for quantum chemical calculations to become the routine and indispensable tool that has long been promised. (i) Intimidation. The unwieldly number of combinations of electron correlation methods and basis sets that have been proposed and the associated jargon is intimidating to most chemists. We need to distil from it a small number of well-documented procedures that balance efficacy and practicality. (ii) Relevant. Very few chemists appreciate that present day models may actually be applied to the “real” molecules that they actually care about. We need to emphasize the role of calculations in assisting experimental science …. interpreting spectra, providing quantitative information and adding to insight … to move an investigation forward. (iii) Education. We need to introduce quantum chemical calculations early in chemist’s education, supplementing and replacing qualitative arguments that have been around for decades.

<b>Award Address</b> (ACS Award for Computers in Chemical and Pharmaceutical Research sponsored by the ACS Division of Computers in Chemistry). Bringing quantum chemistry into the mainstream

251st National Meeting (2016)

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Award Address (ACS Award for Computers in Chemical and Pharmaceutical Research sponsored by the ACS Division of Computers in Chemistry). Bringing quantum chemistry into the mainstream