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David Bernholdt

Institution
Oak Ridge National Laboratory

Projects

RIMP2 Analytic Gradients

Lead Institution
Oak Ridge National Laboratory
Principal Investigator
David Bernholdt
Project type
Capability Research
Design and implement analytic gradients for RIMP2 with NWChem.

(GC-2) Computational Thermochemistry and Benchmarking of Reliable Methods

Lead Institution
Pacific Northwest National Laboratory
Principal Investigator
David Feller
Project type
Capability Research
There is a critical need for thermodynamic data in the design of energy efficient processes in the chemical industry, as well as at U.S. Department of Energy (DOE) sites that are safe and have…