New Coupled-Cluster Methods for Molecular Potential Energy Surfaces

This project will expand the applicability of coupled cluster electronic structure methods to include molecular bond breaking and transition state structures. A new method of moments of coupled cluster equations and renormalization approach will be developed for ground electronic states, and an active space equation-of-motion coupled cluster method will be developed for electronically excited states. In addition, the method of moments of coupled cluster equations will be extended to electronically excited states via the equation-of-motion coupled cluster formalism. Scalable parallel software implementations will be carried out in collaboration with the Ames Laboratory Theoretical Chemistry Group (Gordon).

Institutions Involved

• Michigan State

Principal Investigator

Publications

Reports