Advancing Multi-Reference Methods in Electronic Structure Theory

The main focus of this project will be the development of highly scalable electronic structure codes that are capable of predicting potential energy surfaces of very high accuracy in both ground and excited electronic states, for both neutral and ionic species. The newly developed ab initio methods will be interfaced with other methods and modeling tools under development in the Ames Laboratory Theoretical Chemistry Group. The motivations for this research are to improve the accuracy that can be consistently achieved using highly correlated wavefunctions and to extend the sizes and complexities of chemical systems for which the use of such highly correlated methods are feasible.

Institutions Involved

• Ames Laboratory

Principal Investigators

Publications

Reports