iCI: Iterative CI toward full CI

Wenjian Liu; Mark R Hoffmann

doi:10.1021/acs.jctc.5b01099

iCI: Iterative CI toward full CI

J Chem Theory Comput. 2016 Mar 8;12(3):1169-78. doi: 10.1021/acs.jctc.5b01099. Epub 2016 Jan 26.

Authors

Wenjian Liu¹, Mark R Hoffmann²

Affiliations

¹ Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University , Beijing 100871, People's Republic of China.
² Chemistry Department, University of North Dakota , Grand Forks, North Dakota 58202-9024, United States.

PMID: 26765279
DOI: 10.1021/acs.jctc.5b01099

Abstract

It is shown both theoretically and numerically that the minimal multireference configuration interaction (CI) approach [Liu, W.; Hoffmann, M. R. Theor. Chem. Acc. 2014, 133, 1481] converges quickly and monotonically from above to full CI by updating the primary, external, and secondary states that describe the respective static, dynamic, and again static components of correlation iteratively, even when starting with a rather poor description of a strongly correlated system. In short, the iterative CI (iCI) is a very effective means toward highly correlated wave functions and, ultimately, full CI.