Kimihiko Hirao

The University of Tokyo

Projects

Multireference Perturbation Theory

Lead Institution

The University of Tokyo

Principal Investigator

Kimihiko Hirao

Project type

Capability Research

Theoretical foundation, implementation and parallelization of multireference perturbation methods.

Mixed Hamiltoniam Methods

Lead Institution

The University of Tokyo

Principal Investigator

Kimihiko Hirao

Project type

Exploratory Research

(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…