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RAP opportunity at National Institute of Standards and Technology     NIST

Virtual Measurements from Quantum Chemistry


Material Measurement Laboratory, Chemical Sciences Division

opportunity location
50.64.61.B6751 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Karl K. Irikura 301.975.2510


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.


key words
Computational chemistry; Computational model; Metrology; Quantum chemistry; Uncertainty;


Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants


Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00
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