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Virtual Measurements from Quantum Chemistry


Karl K. Irikura, Russell D. Johnson III, and Raghu Kacker                Research Opportunity Number 50.63.21.B6751
 
A measurement is the estimated value of a quantity plus a quantitative estimate of its uncertainty. A “virtual measurement” is a measurement produced by computation or simulation. The goal of this project is to determine the uncertainties associated with predictions from quantum chemistry calculations. Previous work focused on scaling factors, with associated uncertainties, for vibrational frequencies from ab initio and density-functional calculations.