David Bernholdt

(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…

(GC3)Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides

Lead Institution

University of Tennessee

Principal Investigator

Robert Harrison

Project type

Capability Research

This proposal represents five separate DOE-funded projects that share a common interest in the electronic structure of actinide containing systems. Such systems are critical to DOE's…

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.

Projects

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

(GC3)Computational Chemistry for Nuclear Waste Characterization and Processing: Relativistic Quantum Chemistry of Actinides

RIMP2 Analytic Gradients