CBD/Manuscript/CBD.bib

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@article{Mulliken_1955,
	author = {R. S. Mulliken},
	date-added = {2022-06-30 10:42:34 +0200},
	date-modified = {2022-06-30 10:43:54 +0200},
	doi = {10.1063/1.1740655},
	journal = {J. Chem. Phys.},
	pages = {1997--2011},
	title = {Report on Notation for the Spectra of Polyatomic Molecules},
	volume = {23},
	year = {1955}}

@article{Knowles_1988,
	abstract = {A new method for evaluating one-particle coupling coefficients in a general configuration interaction calculation is presented. Through repeated application and use of resolutions of the identity, two-, three- and four-body coupling coefficients and density matrices may be built in a simple and efficient way. The method is therefore of use in both multiconfiguration SCF (MC SCF) and multireference configuration interaction (MRCI) calculations. Examples show that the approach is efficient for both these applications.},
	author = {Peter J. Knowles and Hans-Joachim Werner},
	date-added = {2022-06-08 17:31:36 +0200},
	date-modified = {2022-06-08 17:31:36 +0200},
	doi = {https://doi.org/10.1016/0009-2614(88)87412-8},
	journal = {Chem. Phys. Lett.},
	number = {6},
	pages = {514-522},
	title = {An efficient method for the evaluation of coupling coefficients in configuration interaction calculations},
	volume = {145},
	year = {1988},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0009261488874128},
	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(88)87412-8}}

@article{Werner_1988,
	author = {Werner,Hans‐Joachim and Knowles,Peter J.},
	date-added = {2022-06-08 17:31:36 +0200},
	date-modified = {2022-06-08 17:31:36 +0200},
	doi = {10.1063/1.455556},
	journal = {J. Chem. Phys.},
	number = {9},
	pages = {5803-5814},
	title = {An efficient internally contracted multiconfiguration--reference configuration interaction method},
	volume = {89},
	year = {1988},
	bdsk-url-1 = {https://doi.org/10.1063/1.455556}}

@article{Head-Gordon_2003,
	author = {Martin, Head-Gordon},
	doi = {10.1016/S0009-2614(03)00422-6},
	journal = {Chem. Phys. Lett.},
	number = {3},
	pages = {508-511},
	title = {Characterizing unpaired electrons from the one-particle density matrix},
	volume = {372},
	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.},
	number = {2},
	pages = {638-648},
	title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach},
	volume = {14},
	year = {2018},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}}

@article{Gulania_2021,
	author = {Sahil, Gulania and Eirik, F. Kj{\o}nstad and John, F. Stanton and Henrik, Koch and Anna I. Krylov},
	doi = {10.1063/5.0041822},
	journal = {J. Chem. Phys.},
	number = {11},
	pages = {114115},
	title = {Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks},
	volume = {154},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0041822}}

@article{Gururangan_2021,
	author = {Karthik, Gururangan and J. Emiliano, Deustua and Jun, Shen and Piotr,Piecuch},
	doi = {10.1063/5.0064400},
	journal = {J. Chem. Phys.},
	number = {17},
	pages = {174114},
	title = {High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction},
	volume = {155},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0064400}}

@article{Deustua_2021,
	author = {J. Emiliano, Deustua and Jun, Shen and Piotr,Piecuch},
	doi = {10.1063/5.0045468},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124103},
	title = {High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons},
	volume = {154},
	year = {2021},
	bdsk-url-1 = {https://doi.org/10.1063/5.0045468}}

@article{Ajala_2017,
	author = {Adeayo, O. Ajala and Jun, Shen and Piotr, Piecuch},
	date-modified = {2022-05-25 14:31:23 +0200},
	doi = {10.1021/acs.jpca.6b11393},
	journal = {J. Phys. Chem. A},
	number = {18},
	pages = {3469--3485},
	title = {Economical Doubly Electron-Attached Equation-of-Motion Coupled- Cluster Methods with an Active-Space Treatment of Three-Particle-- One-Hole and Four-Particle--Two-Hole Excitations},
	volume = {121},
	year = {2017},
	bdsk-url-1 = {https://doi.org/10.1021/acs.jpca.6b11393}}

@article{Kancherla_2019,
	abstract = {In recent years, visible light-induced excited-state transition-metal (TM) (Mn, Co, Cu, and Pd) catalysis has attracted significant attention for the development of various chemical transformations. In contrast to metal/photoredox dual catalysis that uses conventional photosensitizers and TMs cooperatively, photoexcited-state TM catalysis uses a single TM complex as both the photocatalyst (PC) and the cross-coupling catalyst, resulting in more sustainable and efficient reactions. Unlike the outer-sphere mechanism active in conventional photocatalysis, these TM catalysts operate through a photoinduced inner-sphere mechanism in which the substrate--TM interaction is crucial for the bond-breaking or bond-forming steps, making this system an important advance in efficient carbon--carbon (C--C) bond formation reactions. Given the importance of these TM complexes as next-generation PCs with distinct mechanisms, in this review we highlight recent developments in photoexcited TM catalysis for C--C bond formation.},
	author = {Rajesh Kancherla and Krishnamoorthy Muralirajan and Arunachalam Sagadevan and Magnus Rueping},
	date-added = {2022-04-11 13:37:20 +0200},
	date-modified = {2022-04-11 13:38:06 +0200},
	doi = {https://doi.org/10.1016/j.trechm.2019.03.012},
	journal = {Trends Chem.},
	number = {5},
	pages = {510-523},
	title = {Visible Light-Induced Excited-State Transition-Metal Catalysis},
	volume = {1},
	year = {2019},
	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/S258959741930084X},
	bdsk-url-2 = {https://doi.org/10.1016/j.trechm.2019.03.012}}

@article{Dutta_2013,
	author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree},
	date-added = {2022-04-07 21:53:18 +0200},
	date-modified = {2022-04-07 21:53:18 +0200},
	doi = {10.1063/1.4821936},
	journal = {J. Chem. Phys.},
	number = {12},
	pages = {124116},
	title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods},
	volume = {139},
	year = {2013},
	bdsk-url-1 = {https://doi.org/10.1063/1.4821936}}

@article{Casanova_2009a,
	author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin},
	date-added = {2022-04-07 21:52:59 +0200},
	date-modified = {2022-04-07 21:52:59 +0200},
	doi = {10.1063/1.3066652},
	journal = {J. Chem. Phys.},
	number = {4},
	pages = {044103},
	title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples},
	volume = {130},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1063/1.3066652}}

@article{Casanova_2009b,
	abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.},
	author = {Casanova, David and Head-Gordon, Martin},
	date-added = {2022-04-07 21:52:59 +0200},
	date-modified = {2022-04-07 21:52:59 +0200},
	doi = {10.1039/B911513G},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {9779-9790},
	title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples},
	volume = {11},
	year = {2009},
	bdsk-url-1 = {http://dx.doi.org/10.1039/B911513G}}

@article{Wormit_2014,
	author = {Michael Wormit and Dirk R. Rehn and Philipp H.P. Harbach and Jan Wenzel and Caroline M. Krauter and Evgeny Epifanovsky and Andreas Dreuw},
	date-added = {2022-04-07 21:30:28 +0200},
	date-modified = {2022-04-07 21:30:43 +0200},
	doi = {10.1080/00268976.2013.859313},
	journal = {Mol. Phys.},
	number = {5-6},
	pages = {774-784},
	title = {Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator},
	volume = {112},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1080/00268976.2013.859313}}

@article{Abrams_2005,
	author = {Abrams, Micah L. and Sherrill, C. David},
	date-added = {2022-03-23 11:33:09 +0100},
	date-modified = {2022-03-23 11:33:09 +0100},
	doi = {10.1016/j.cplett.2005.06.107},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	month = aug,
	number = {1-3},
	pages = {121--124},
	publisher = {{Elsevier BV}},
	title = {Important Configurations in Configuration Interaction and Coupled-Cluster Wave Functions},
	volume = {412},
	year = {2005},
	bdsk-url-1 = {https://doi.org/10.1016/j.cplett.2005.06.107}}

@article{Adamo_1999a,
	author = {Adamo, Carlo and Barone, Vincenzo},
	date-modified = {2022-03-23 11:39:34 +0100},
	doi = {10.1063/1.478522},
	file = {/Users/monino/Zotero/storage/7QH7TPEQ/Adamo et Barone - 1999 - Toward reliable density functional methods without.pdf},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = apr,
	number = {13},
	pages = {6158--6170},
	publisher = {{American Institute of Physics}},
	shorttitle = {Toward Reliable Density Functional Methods without Adjustable Parameters},
	title = {Toward Reliable Density Functional Methods without Adjustable Parameters: {{The PBE0}} Model},
	volume = {110},
	year = {1999},
	bdsk-url-1 = {https://doi.org/10.1063/1.478522}}

@article{Adamo_2013,
	author = {Adamo, C. and Jacquemin, D.},
	date-added = {2022-03-21 21:52:16 +0100},
	date-modified = {2022-03-21 21:52:16 +0100},
	journal = {Chem. Soc. Rev.},
	pages = {845--856},
	title = {The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory},
	volume = {42},
	year = {2013}}

@article{Aidas_2014,
	author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and {de Mer{\'a}s}, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and {Sylvester-Hvid}, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
	date-modified = {2022-03-23 11:39:31 +0100},
	doi = {10.1002/wcms.1172},
	file = {/Users/monino/Zotero/storage/P5NGV3YN/Aidas et al. - 2014 - The Dalton quantum chemistry program system.pdf;/Users/monino/Zotero/storage/KEYKRMF8/wcms.html},
	issn = {1759-0884},
	journal = {WIREs Comput. Mol. Sci.},
	number = {3},
	pages = {269--284},
	title = {The {{Dalton}} Quantum Chemistry Program System},
	volume = {4},
	year = {2014},
	bdsk-url-1 = {https://doi.org/10.1002/wcms.1172}}

@article{Andersson_1990,
	author = {Andersson, Kerstin. and Malmqvist, Per Aake. and Roos, Bjoern O. and Sadlej, Andrzej J. and Wolinski, Krzysztof.},
	date-added = {2022-03-23 11:57:56 +0100},
	date-modified = {2022-03-23 11:57:56 +0100},
	doi = {10.1021/j100377a012},
	journal = {J. Phys. Chem.},
	number = {14},
	pages = {5483--5488},
	title = {Second-Order Perturbation Theory with a {{CASSCF}} Reference Function},
	volume = {94},
	year = {1990},
	bdsk-url-1 = {https://doi.org/10.1021/j100377a012}}

@article{Head-Gordon_1994,
	author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
	date-added = {2022-04-04 22:56:17 +0200},
	date-modified = {2022-04-04 22:56:17 +0200},
	doi = {10.1016/0009-2614(94)00070-0},
	journal = {Chem. Phys. Lett.},
	pages = {21--29},
	title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
	volume = {219},
	year = {1994},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(94)00070-0}}

@article{Head-Gordon_1995,
	author = {Head-Gordon, M. and Maurice, D. and Oumi, M.},
	date-added = {2022-04-04 22:56:17 +0200},
	date-modified = {2022-04-04 22:56:17 +0200},
	doi = {10.1016/0009-2614(95)01111-L},
	journal = {Chem. Phys. Lett.},
	pages = {114--121},
	title = {A Perturbative Correction to Restricted Open-Shell Configuration-Interaction with Single Substitutions for Excited-States of Radicals},
	volume = {246},
	year = {1995},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(95)01111-L}}

@article{Andersson_1992,
	author = {Andersson, Kerstin and Malmqvist, Per-Ake and Roos, Bj{\"o}rn O.},
	date-added = {2022-03-23 11:57:56 +0100},
	date-modified = {2022-03-23 11:57:56 +0100},
	doi = {10.1063/1.462209},
	journal = {J. Chem. Phys.},
	number = {2},
	pages = {1218--1226},
	title = {Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function},
	volume = {96},
	year = {1992},
	bdsk-url-1 = {https://doi.org/10.1063/1.462209},
	bdsk-url-2 = {http://dx.doi.org/10.1063/1.462209}}

@article{Andersson_1993,
	author = {Andersson, Kerstin and Roos, Bj{\"o}rn O.},
	date-added = {2022-03-23 11:57:56 +0100},
	date-modified = {2022-03-23 11:57:56 +0100},
	doi = {10.1002/qua.560450610},
	journal = {Int. J. Quantum Chem.},
	number = {6},
	pages = {591--607},
	title = {Multiconfigurational Second-Order Perturbation Theory: A Test of Geometries and Binding Energies},
	volume = {45},
	year = {1993},
	bdsk-url-1 = {https://doi.org/10.1002/qua.560450610},
	bdsk-url-2 = {https://doi.org/10.1002/qua.560450610}}

@article{Andersson_1994,
	author = {Andersson, K. and Roos, B.O. and Malmqvist, Per Aake. and Widmark, P.-O.},
	date-added = {2022-03-23 11:57:56 +0100},
	date-modified = {2022-03-23 11:57:56 +0100},
	doi = {10.1016/0009-2614(94)01183-4},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	number = {4},
	pages = {391--397},
	title = {The Cr{$_2$} Potential Energy Curve Studied with Multiconfigurational Second-Order Perturbation Theory},
	volume = {230},
	year = {1994},
	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(94)01183-4},
	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(94)01183-4}}

@article{Andersson_1995,
	author = {Andersson, K.},
	date-added = {2022-03-23 11:57:56 +0100},
	date-modified = {2022-03-23 11:57:56 +0100},
	doi = {10.1007/BF01113860},
	journal = {Theor. Chim. Acta},
	pages = {31--46},
	title = {Different Forms of the Zeroth-Order Hamiltonian in Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function},
	volume = {91},
	year = {1995},
	bdsk-url-1 = {https://doi.org/10.1007/BF01113860}}

@article{Angeli_2001,
	author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
	date-modified = {2022-03-23 11:39:37 +0100},
	doi = {10.1016/S0009-2614(01)01303-3},
	file = {/Users/monino/Zotero/storage/TLCFMAR5/Angeli et al. - 2001 - N-electron valence state perturbation theory a fa.pdf;/Users/monino/Zotero/storage/FNM6L8SE/S0009261401013033.html},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	langid = {english},
	month = dec,
	number = {3},
	pages = {297--305},
	shorttitle = {N-Electron Valence State Perturbation Theory},
	title = {N-Electron Valence State Perturbation Theory: {{A}} Fast Implementation of the Strongly Contracted Variant},
	volume = {350},
	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(01)01303-3}}

@article{Angeli_2001a,
	author = {Angeli, C. and Cimiraglia, R. and Evangelisti, S. and Leininger, T. and Malrieu, J.-P.},
	date-modified = {2022-03-23 11:39:39 +0100},
	doi = {10.1063/1.1361246},
	file = {/Users/monino/Zotero/storage/T3CFK9B2/Angeli et al. - 2001 - Introduction of n-electron valence states for mult.pdf},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = jun,
	number = {23},
	pages = {10252--10264},
	publisher = {{American Institute of Physics}},
	title = {Introduction of N-Electron Valence States for Multireference Perturbation Theory},
	volume = {114},
	year = {2001},
	bdsk-url-1 = {https://doi.org/10.1063/1.1361246}}

@article{Angeli_2002,
	author = {Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
	date-modified = {2022-03-23 11:39:47 +0100},
	doi = {10.1063/1.1515317},
	file = {/Users/monino/Zotero/storage/EJAG6JHM/Angeli et al. - 2002 - n-electron valence state perturbation theory A sp.pdf;/Users/monino/Zotero/storage/U54ZW8SQ/1.html},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	month = nov,
	number = {20},
	pages = {9138--9153},
	publisher = {{American Institute of Physics}},
	shorttitle = {N-Electron Valence State Perturbation Theory},
	title = {N-Electron Valence State Perturbation Theory: {{A}} Spinless Formulation and an Efficient Implementation of the Strongly Contracted and of the Partially Contracted Variants},
	volume = {117},
	year = {2002},
	bdsk-url-1 = {https://doi.org/10.1063/1.1515317}}

@article{Angeli_2003,
	author = {Angeli, Celestino and Calzado, Carmen J. and Cimiraglia, Renzo and Evangelisti, Stefano and Guih{\'e}ry, Nathalie and Leininger, Thierry and Malrieu, Jean-Paul and Maynau, Daniel and Ruiz, Jos{\'e} Vicente Pitarch and Sparta, Manuel},
	date-added = {2022-03-23 11:33:09 +0100},
	date-modified = {2022-03-23 11:33:09 +0100},
	doi = {10.1080/0026897031000082149},
	issn = {0026-8976},
	journal = {Mol. Phys.},
	month = may,
	number = {9},
	pages = {1389--1398},
	publisher = {{Taylor \& Francis}},
	title = {The Use of Local Orbitals in Multireference Calculations},
	volume = {101},
	year = {2003},
	bdsk-url-1 = {https://doi.org/10.1080/0026897031000082149}}

@article{Angeli_2009,
	author = {Angeli, Celestino},
	date-added = {2022-03-23 11:33:09 +0100},
	date-modified = {2022-03-23 11:33:09 +0100},
	doi = {10.1002/jcc.21155},
	issn = {0192-8651},
	journal = {J. Comput. Chem.},
	month = jun,
	number = {8},
	pages = {1319--1333},
	publisher = {{John Wiley \& Sons, Ltd}},
	title = {On the Nature of the {$\pi$} \textrightarrow{} {$\pi$} Ionic Excited States: {{The V}} State of Ethene as a Prototype},
	volume = {30},
	year = {2009},
	bdsk-url-1 = {https://doi.org/10.1002/jcc.21155}}

@article{Aroeira_2021,
	author = {Aroeira, Gustavo J. R. and Davis, Madeline M. and Turney, Justin M. and Schaefer, Henry F.},
	date-added = {2022-03-23 11:33:09 +0100},
	date-modified = {2022-03-23 11:33:09 +0100},
	doi = {10.1021/acs.jctc.0c00888},
	journal = {J. Chem. Theory Comput.},
	number = {1},
	pages = {182--190},
	title = {Coupled Cluster Externally Corrected by Adaptive Configuration Interaction},
	volume = {17},
	year = {2021},
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@article{Baeyer_1885,
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