Title: NIST Proposes Virtual Measurements Standard for Quantum Chemistry Predictions
1. Summary:
NIST is developing a new standard for “virtual measurements” in quantum chemistry predictions, aiming to provide uncertainty estimates for computational results. This would allow quantum chemistry predictions to be used as reliable drop-in replacements for expensive experimental measurements in some applications.
2. Key Points:
– The standard would provide uncertainty estimates for common quantum chemistry predictions
– Focus initially on thermochemistry and vibrational spectroscopy applications
– Builds on NIST’s existing Computational Chemistry Comparison and Benchmark Database (CCCBDB)
– Recommendations follow ISO uncertainty guidelines
3. Impact:
– Could reduce costs by replacing some experimental measurements
– Enhances reliability and acceptance of computational predictions
– Most immediate benefits in chemical engineering, analytical chemistry, and academic physical chemistry
4. Implementation:
– Near-term focus on thermochemistry and vibrational spectroscopy
– Longer-term goal to expand to molecular structure predictions
– Relies on existing CCCBDB database and uncertainty recommendations
5. Technical Basis:
– Uses ISO Guide to the Expression of Uncertainty in Measurement
– Focuses on vibrational spectroscopy, ZPEs, and VPT2 calculations
– Builds on existing computational chemistry methods and databases
Source: https://www.nist.gov/programs-projects/virtual-measurements
Keywords: Uncertainty, Computational, Predictions, Quantum, Chemistry
