1 citations · 1 across the 2 of their papers we have counts for
3 papers
Further Development of iCIPT2 for Strongly Correlated Electrons
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 229…
The Ground State Electronic Energy of Benzene
Janus J. Eriksen, Tyler A. Anderson, J. Emiliano Deustua +21
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standar…
Iterative Configuration Interaction with Selection
Ning Zhang, Wenjian Liu, Mark R. Hoffmann
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagon…