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25
Manuscript/CBD.bib
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@ -537,7 +537,7 @@
journal = {Chem. Soc. Rev.}, journal = {Chem. Soc. Rev.},
langid = {english}, langid = {english},
number = {5}, number = {5},
pages = {321}, pages = {321-328},
title = {Potential Energy Surface Crossings in Organic Photochemistry}, title = {Potential Energy Surface Crossings in Organic Photochemistry},
volume = {25}, volume = {25},
year = {1996}, year = {1996},
@ -549,7 +549,7 @@
date-modified = {2022-03-21 21:52:35 +0100}, date-modified = {2022-03-21 21:52:35 +0100},
doi = {10.1021/acs.jpclett.0c01875}, doi = {10.1021/acs.jpclett.0c01875},
journal = {J. Phys. Chem. Lett.}, journal = {J. Phys. Chem. Lett.},
pages = {7371}, pages = {7371-7382},
title = {The Bethe-Salpeter Formalism: {{From}} Physics to Chemistry}, title = {The Bethe-Salpeter Formalism: {{From}} Physics to Chemistry},
volume = {11}, volume = {11},
year = {2020}, year = {2020},
@ -812,7 +812,7 @@
date-modified = {2022-03-23 11:46:41 +0100}, date-modified = {2022-03-23 11:46:41 +0100},
doi = {10.1039/c9cp06507e}, doi = {10.1039/c9cp06507e},
journal = {Phys. Chem. Chem. Phys.}, journal = {Phys. Chem. Chem. Phys.},
pages = {4326}, pages = {4326-4342},
title = {Spin-Flip Methods in Quantum Chemistry}, title = {Spin-Flip Methods in Quantum Chemistry},
volume = {22}, volume = {22},
year = {2020}, year = {2020},
@ -1017,7 +1017,7 @@
date-modified = {2022-03-23 11:33:09 +0100}, date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jctc.8b00849}, doi = {10.1021/acs.jctc.8b00849},
journal = {J. Chem. Theory Comput.}, journal = {J. Chem. Theory Comput.},
pages = {5739}, pages = {5739-5749},
title = {Machine Learning Configuration Interaction}, title = {Machine Learning Configuration Interaction},
volume = {14}, volume = {14},
year = {2018}, year = {2018},
@ -1155,7 +1155,7 @@
journal = {Chem. Comm.}, journal = {Chem. Comm.},
langid = {english}, langid = {english},
number = {27}, number = {27},
pages = {4853}, pages = {4853-4865},
shorttitle = {Organic Photovoltaics}, shorttitle = {Organic Photovoltaics},
title = {Organic Photovoltaics: {{A}} Chemical Approach}, title = {Organic Photovoltaics: {{A}} Chemical Approach},
volume = {46}, volume = {46},
@ -2477,7 +2477,7 @@
date-modified = {2022-03-23 11:33:09 +0100}, date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.463930}, doi = {10.1063/1.463930},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {4282}, pages = {4282-4288},
title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method}, title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method},
volume = {97}, volume = {97},
year = {1992}, year = {1992},
@ -2834,7 +2834,7 @@
date-modified = {2022-03-23 11:33:09 +0100}, date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jctc.9b01216}, doi = {10.1021/acs.jctc.9b01216},
journal = {J. Chem. Theory Comput.}, journal = {J. Chem. Theory Comput.},
pages = {1711}, pages = {1711-1741},
title = {A Mountaineering Strategy to Excited States: {{Highly-accurate}} Energies and Benchmarks for Medium Size Molecules,}, title = {A Mountaineering Strategy to Excited States: {{Highly-accurate}} Energies and Benchmarks for Medium Size Molecules,},
volume = {16}, volume = {16},
year = {2020}, year = {2020},
@ -3037,7 +3037,7 @@
date-modified = {2022-03-23 11:33:09 +0100}, date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.1651060}, doi = {10.1063/1.1651060},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {5932}, pages = {5932-5937},
title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response}, title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response},
volume = {120}, volume = {120},
year = {2004}, year = {2004},
@ -3349,7 +3349,7 @@
date-modified = {2022-03-23 11:33:09 +0100}, date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.461534}, doi = {10.1063/1.461534},
journal = {J. Chem. Phys.}, journal = {J. Chem. Phys.},
pages = {6645}, pages = {6645-6651},
title = {Coupled-Cluster Method Truncated at Quadruples}, title = {Coupled-Cluster Method Truncated at Quadruples},
volume = {95}, volume = {95},
year = {1991}, year = {1991},
@ -3729,10 +3729,13 @@
author = {Sarkar, R. and Loos, P. F. and {Boggio-Pasqua}, M. and Jacquemin., D.}, author = {Sarkar, R. and Loos, P. F. and {Boggio-Pasqua}, M. and Jacquemin., D.},
date-added = {2022-03-24 22:00:41 +0100}, date-added = {2022-03-24 22:00:41 +0100},
date-modified = {2022-03-24 22:00:41 +0100}, date-modified = {2022-03-24 22:00:41 +0100},
doi = {10.1021/acs.jctc.1c01197},
journal = {J. Chem. Theory Comput.}, journal = {J. Chem. Theory Comput.},
pages = {in press}, pages = {2418-2436},
title = {Assessing the Performances of {{CASPT2}} and {{NEVPT2}} for Vertical Excitation Energies,}, title = {Assessing the Performances of {{CASPT2}} and {{NEVPT2}} for Vertical Excitation Energies,},
year = {2022}} volume={18},
year = {2022},
bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c01197}}
@article{Sauer_2009, @article{Sauer_2009,
author = {Sauer, Stephan P. A. and Schreiber, Marko and {Silva-Junior}, Mario R. and Thiel, Walter}, author = {Sauer, Stephan P. A. and Schreiber, Marko and {Silva-Junior}, Mario R. and Thiel, Walter},

1
Manuscript/CBD.tex
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@ -84,6 +84,7 @@
\affiliation{\LCPQ} \affiliation{\LCPQ}
\begin{abstract} \begin{abstract}
\section*{Abstract}
Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods. Cyclobutadiene is a well-known playground for theoretical chemists and is particularly suitable to test ground- and excited-state methods.
Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the $D_{2h}$ rectangular arrangement, the ground and excited states of cyclobutadiene exhibit multi-configurational characters and single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC), are notoriously known to struggle in such situations. Indeed, due to its high spatial symmetry, especially at the $D_{4h}$ square geometry but also in the $D_{2h}$ rectangular arrangement, the ground and excited states of cyclobutadiene exhibit multi-configurational characters and single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster (EOM-CC), are notoriously known to struggle in such situations.
In this work, using a large panel of methods and basis sets, we provide an extensive computational study of the automerization barrier (defined as the difference between the square and rectangular ground-state energies) and the vertical excitation energies at $D_{2h}$ and $D_{4h}$ equilibrium structures. In this work, using a large panel of methods and basis sets, we provide an extensive computational study of the automerization barrier (defined as the difference between the square and rectangular ground-state energies) and the vertical excitation energies at $D_{2h}$ and $D_{4h}$ equilibrium structures.