From a171b36724050008aea97d84f39e4f1808d38649 Mon Sep 17 00:00:00 2001
From: EnzoMonino <enzo.monino@irsamc.ups-tlse.fr>
Date: Fri, 20 May 2022 12:53:20 +0200
Subject: [PATCH] some edition corrections

---
 Manuscript/CBD.bib | 25 ++++++++++++++-----------
 Manuscript/CBD.tex |  1 +
 2 files changed, 15 insertions(+), 11 deletions(-)

diff --git a/Manuscript/CBD.bib b/Manuscript/CBD.bib
index 45bd004..84fbd5c 100644
--- a/Manuscript/CBD.bib
+++ b/Manuscript/CBD.bib
@@ -537,7 +537,7 @@
 	journal = {Chem. Soc. Rev.},
 	langid = {english},
 	number = {5},
-	pages = {321},
+	pages = {321-328},
 	title = {Potential Energy Surface Crossings in Organic Photochemistry},
 	volume = {25},
 	year = {1996},
@@ -549,7 +549,7 @@
 	date-modified = {2022-03-21 21:52:35 +0100},
 	doi = {10.1021/acs.jpclett.0c01875},
 	journal = {J. Phys. Chem. Lett.},
-	pages = {7371},
+	pages = {7371-7382},
 	title = {The Bethe-Salpeter Formalism: {{From}} Physics to Chemistry},
 	volume = {11},
 	year = {2020},
@@ -812,7 +812,7 @@
 	date-modified = {2022-03-23 11:46:41 +0100},
 	doi = {10.1039/c9cp06507e},
 	journal = {Phys. Chem. Chem. Phys.},
-	pages = {4326},
+	pages = {4326-4342},
 	title = {Spin-Flip Methods in Quantum Chemistry},
 	volume = {22},
 	year = {2020},
@@ -1017,7 +1017,7 @@
 	date-modified = {2022-03-23 11:33:09 +0100},
 	doi = {10.1021/acs.jctc.8b00849},
 	journal = {J. Chem. Theory Comput.},
-	pages = {5739},
+	pages = {5739-5749},
 	title = {Machine Learning Configuration Interaction},
 	volume = {14},
 	year = {2018},
@@ -1155,7 +1155,7 @@
 	journal = {Chem. Comm.},
 	langid = {english},
 	number = {27},
-	pages = {4853},
+	pages = {4853-4865},
 	shorttitle = {Organic Photovoltaics},
 	title = {Organic Photovoltaics: {{A}} Chemical Approach},
 	volume = {46},
@@ -2477,7 +2477,7 @@
 	date-modified = {2022-03-23 11:33:09 +0100},
 	doi = {10.1063/1.463930},
 	journal = {J. Chem. Phys.},
-	pages = {4282},
+	pages = {4282-4288},
 	title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method},
 	volume = {97},
 	year = {1992},
@@ -2834,7 +2834,7 @@
 	date-modified = {2022-03-23 11:33:09 +0100},
 	doi = {10.1021/acs.jctc.9b01216},
 	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,},
 	volume = {16},
 	year = {2020},
@@ -3037,7 +3037,7 @@
 	date-modified = {2022-03-23 11:33:09 +0100},
 	doi = {10.1063/1.1651060},
 	journal = {J. Chem. Phys.},
-	pages = {5932},
+	pages = {5932-5937},
 	title = {Double Excitations within Time-Dependent Density Functional Theory Linear Response},
 	volume = {120},
 	year = {2004},
@@ -3349,7 +3349,7 @@
 	date-modified = {2022-03-23 11:33:09 +0100},
 	doi = {10.1063/1.461534},
 	journal = {J. Chem. Phys.},
-	pages = {6645},
+	pages = {6645-6651},
 	title = {Coupled-Cluster Method Truncated at Quadruples},
 	volume = {95},
 	year = {1991},
@@ -3729,10 +3729,13 @@
 	author = {Sarkar, R. and Loos, P. F. and {Boggio-Pasqua}, M. and Jacquemin., D.},
 	date-added = {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.},
-	pages = {in press},
+	pages = {2418-2436},
 	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,
 	author = {Sauer, Stephan P. A. and Schreiber, Marko and {Silva-Junior}, Mario R. and Thiel, Walter},
diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex
index c353e06..8672611 100644
--- a/Manuscript/CBD.tex
+++ b/Manuscript/CBD.tex
@@ -84,6 +84,7 @@
 	\affiliation{\LCPQ}
 
 \begin{abstract}
+\section*{Abstract}	
 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.
 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.