Walter Ermler

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on molecular orbital theory and density functional theory with the proper treatment of relativistic effects to study complexes…

Integrate the so-called CRENBL spin-orbit operator into NWChem

Lead Institution

Self (Ermler)

Principal Investigator

Walter Ermler

Project type

Exploratory Research

The main objective is to integrate the so-called CRENBL spin-orbit operator potential parameters that I have developed, and will continue to develop during my visit, into the NWChem software suite…

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

Lead Institution

Lawrence Berkeley National Laboratory

Principal Investigator

Wibe De Jong

Project type

Capability Research

We propose to perform ab initio electronic structure calculations based on wavefunction theory and density functional theory (DFT). The calculations will include a proper treatment of relativistic…

(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…

Computational Actinide Chemistry

Lead Institution

Self (Ermler)

Principal Investigator

Walter Ermler

Project type

Capability Research

Projects

(gc3-2002)Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition Metals

Integrate the so-called CRENBL spin-orbit operator into NWChem

Reliable Relativistic Quantum Chemistry Calculations for Molecules with Heavy Elements

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

Computational Actinide Chemistry