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. 2016 Feb 8;12(3):1207–1219. doi: 10.1021/acs.jctc.5b01148

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Copyright © 2016 American Chemical Society

This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

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Performance of the wave function overlap code for the ⟨T₁|T₂^′⟩ element at the MR-CIS(6,5) and MR-CISD(6,5) levels of theory in the case of selenoacroleine between geometries with 50° and 55° torsion using varying screening thresholds t: (a) the overlap considering raw, renormalized, and orthogonalized results, (b) the total number of determinant pairs (n_pair) and the number of unique and factors (n_fac), and (c) the computation time and memory requirements.

Inline graphic — Performance of the wave function overlap code for the ⟨T₁|T₂^′⟩ element at the MR-CIS(6,5) and MR-CISD(6,5) levels of theory in the case of selenoacroleine between geometries with 50° and 55° torsion using varying screening thresholds t: (a) the overlap considering raw, renormalized, and orthogonalized results, (b) the total number of determinant pairs (n_pair) and the number of unique and factors (n_fac), and (c) the computation time and memory requirements.