This article discusses NIST’s work on improving the accuracy and reliability of computational chemistry, particularly in the area of ab initio methods. These methods allow scientists to predict molecular properties without relying on experimental data, which is especially useful for designing new materials and drugs. However, the accuracy of these calculations is not well understood, limiting their practical use. NIST is developing tools to quantify uncertainties in these computations, helping to make them more trustworthy.
NIST has already completed some key research, including an uncertainty analysis of scaling factors used in calculating molecular vibrational energies. They also maintain the Computational Chemistry Comparison and Benchmark Database (CCCBDB), a valuable resource for researchers. This work is part of NIST’s broader effort to improve the reliability of computational methods through metrology-based approaches. The long-term goal is to provide better tools for evaluating the accuracy of quantum chemistry models, which could greatly benefit fields like materials science and pharmaceutical research.
Source: https://www.nist.gov/programs-projects/computational-chemistry
Keywords: Computational Chemistry, Uncertainty Analysis, Quantum Chemistry Models
