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Manuscript/CBD.bib
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@ -6,7 +6,27 @@
%% Saved with string encoding Unicode (UTF-8) %% Saved with string encoding Unicode (UTF-8)
@article{Head-Gordon_2003,
author = {Martin, Head-Gordon},
doi = {10.1016/S0009-2614(03)00422-6},
journal = {Chem. Phys. Lett.},
title = {Characterizing unpaired electrons from the one-particle density matrix},
volume = {372},
number = {3},
pages = {508-511},
year = {2003},
bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(03)00422-6}}
@article{Orms_2018,
author = {Natalie, Orms and Dirk.R, Rehn and Andreas, Dreuw and Anna I. Krylov},
doi = {10.1021/acs.jctc.7b01012},
journal = {J. Chem. Theory Comput.},
title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach},
volume = {14},
number = {2},
pages = {638-648},
year = {2018},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}}
@article{Gulania_2021, @article{Gulania_2021,
author = {Sahil, Gulania and Eirik, F. Kj{\o}nstad and John, F. Stanton and Henrik, Koch and Anna I. Krylov}, author = {Sahil, Gulania and Eirik, F. Kj{\o}nstad and John, F. Stanton and Henrik, Koch and Anna I. Krylov},
@ -2798,7 +2818,7 @@
date-modified = {2022-03-23 11:33:09 +0100}, date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jctc.8b00406}, doi = {10.1021/acs.jctc.8b00406},
journal = {J. Chem. Theory Comput.}, journal = {J. Chem. Theory Comput.},
pages = {4360}, pages = {4360-4379},
title = {A Mountaineering Strategy to Excited States: {{Highly-accurate}} Reference Energies and Benchmarks}, title = {A Mountaineering Strategy to Excited States: {{Highly-accurate}} Reference Energies and Benchmarks},
volume = {14}, volume = {14},
year = {2018}, year = {2018},

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Manuscript/CBD.tex
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@ -140,6 +140,9 @@ Finally, another option to deal with these chemical scenarios is to rely on the
One can address part of this issue by increasing the excitation order or by complementing the spin-incomplete configuration set with the missing configurations. \cite{Sears_2003,Casanova_2008,Huix-Rotllant_2010,Li_2010,Li_2011a,Li_2011b,Zhang_2015,Lee_2018} One can address part of this issue by increasing the excitation order or by complementing the spin-incomplete configuration set with the missing configurations. \cite{Sears_2003,Casanova_2008,Huix-Rotllant_2010,Li_2010,Li_2011a,Li_2011b,Zhang_2015,Lee_2018}
%both solutions being associated with an increased computational cost. %both solutions being associated with an increased computational cost.
\alert{It is also important to note that we can obtain insights into the electronic structure with the number of unpaired electrons using Head-Gordon \cite{Head-Gordon_2003} index which provide a quantification of the polyradical character associated to a given electronic state. \cite{Orms_2018}}
In the present work, we define highly-accurate reference values and investigate the accuracy of each family of computational methods mentioned above on the automerization barrier and the low-lying excited states of CBD at the {\Dtwo} and {\Dfour} ground-state geometries. In the present work, we define highly-accurate reference values and investigate the accuracy of each family of computational methods mentioned above on the automerization barrier and the low-lying excited states of CBD at the {\Dtwo} and {\Dfour} ground-state geometries.
Computational details are reported in Sec.~\ref{sec:compmet}. Computational details are reported in Sec.~\ref{sec:compmet}.
Section \ref{sec:res} is devoted to the discussion of our results. Section \ref{sec:res} is devoted to the discussion of our results.