Ab initio computational chemistry is considered to be one of the holy grails of computational science. The benefits to society range from lighter, stronger materials custom engineered for application-specific tasks, to expedited and improved drug discovery. Under this project NIST scientists develop metrology-based methods for analyzing the uncertainties associated with computational quantum chemistry.
Given the combinatorial possibilities for combining fundamental elements to create novel molecules, bench science experimentation is impractical as a wholesale means to discovery. By contrast, computational resources abound and thereby offer a possible alternative. However, this immense resource is undermined by the present ill-understood accuracy of quantum computational chemistry models and their algorithmic implementations. The long term goal of this project is to research and develop analysis and numerical tools to quantify uncertainties for computational quantum chemistry.
March 2009. Completed uncertainty analysis of scaling factors to be applied to ab initio anharmonic molecular vibrational zero-point energies. Results appear in the issue of The Journal of Chemical Physics. (paper)
NIST Standard Reference Database 101: Computational Chemistry Comparison and Benchmark Database (CCCBDB)