title: iCI: Iterative CI toward full CI.
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.
authors.affiliation: 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.
authors.forename: Wenjian
authors.initials: W
authors.lastname: Liu
authors.affiliation: Chemistry Department, University of North Dakota , Grand Forks, North Dakota 58202-9024, United States.
authors.forename: Mark R
authors.initials: MR
authors.lastname: Hoffmann