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},
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},
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},
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},
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},
title = {Different Forms of the Zeroth-Order Hamiltonian in Second-Order Perturbation Theory with a Complete Active Space Self-Consistent Field Reference Function},
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},
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},
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},
shorttitle = {A State-Specific Multi-Reference Coupled-Cluster Approach with a Cost-Effective Treatment of Connected Triples},
title = {A State-Specific Multi-Reference Coupled-Cluster Approach with a Cost-Effective Treatment of Connected Triples: {{Implementation}} to Geometry Optimisation},
author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.3624383},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
month = aug,
number = {8},
pages = {084104},
shorttitle = {Breaking the Carbon Dimer},
title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
author = {Bozkaya, U{\u g}ur and Turney, Justin M. and Yamaguchi, Yukio and Schaefer, Henry F. and Sherrill, C. David},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.3631129},
journal = {J. Chem. Phys.},
number = {10},
pages = {104103},
title = {Quadratically Convergent Algorithm for Orbital Optimization in the Orbital-Optimized Coupled-Cluster Doubles Method and in Orbital-Optimized Second-Order {{M\o ller-Plesset}} Perturbation Theory},
author = {Buenker, Rj and Peyerimhoff, Sd and Butscher, W},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1080/00268977800100581},
journal = {Mol. Phys.},
number = {3},
pages = {771--791},
title = {Applicability of Multi-Reference Double-Excitation Ci (Mrd-Ci) Method to Calculation of Electronic Wavefunctions and Comparison with Related Techniques},
author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and {Ram{\'\i}rez-Sol{\'\i}s}, Alejandro},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/ct5004252},
issn = {1549-9626},
journal = {J. Chem. Theory Comput.},
month = dec,
number = {12},
pages = {5286--5296},
publisher = {{American Chemical Society (ACS)}},
title = {Spin Density Distribution in Open-Shell Transition Metal Systems: {{A}} Comparative {{Post-Hartree}}\textendash{{Fock}}, Density Functional Theory, and Quantum Monte Carlo Study of the {{CuCl}}{$_2$} Molecule},
title = {On the {{Correlation Problem}} in {{Atomic}} and {{Molecular Systems}}. {{Calculation}} of {{Wavefunction Components}} in {{Ursell-Type Expansion Using Quantum-Field Theoretical Methods}}},
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-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:51:12 +0100},
doi = {10.1002/wcms.1172},
issn = {1759-0884},
journal = {WIREs Comput. Mol. Sci.},
pages = {269--284},
title = {The Dalton Quantum Chemistry Program System},
author = {Damour, Yann and V{\'e}ril, Micka{\"e}l and Kossoski, F{\'a}bris and Caffarel, Michel and Jacquemin, Denis and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois},
date-added = {2022-03-23 22:00:31 +0100},
date-modified = {2022-03-23 22:00:31 +0100},
doi = {10.1063/5.0065314},
journal = {J. Chem. Phys.},
number = {13},
pages = {134104},
title = {Accurate Full Configuration Interaction Correlation Energy Estimates for Five- and Six-Membered Rings},
author = {Deustua, J. E. and Magoulas, I. and Shen, J. and Piecuch, P.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.5055769},
journal = {J. Chem. Phys.},
pages = {151101},
title = {Communication: {{Approaching}} Ex- Act Quantum Chemistry by Cluster Analysis of Full Configuration Interaction Quan- Tum Monte Carlo Wave Functions},
shorttitle = {Automerization Reaction of Cyclobutadiene and Its Barrier Height},
title = {Automerization Reaction of Cyclobutadiene and Its Barrier Height: {{An}} Ab Initio Benchmark Multireference Average-Quadratic Coupled Cluster Study},
author = {Eriksen, Janus J. and Anderson, Tyler A. and Deustua, J. Emiliano and Ghanem, Khaldoon and Hait, Diptarka and Hoffmann, Mark R. and Lee, Seunghoon and Levine, Daniel S. and Magoulas, Ilias and Shen, Jun and Tubman, Norman M. and Whaley, K. Birgitta and Xu, Enhua and Yao, Yuan and Zhang, Ning and Alavi, Ali and Chan, Garnet Kin-Lic and {Head-Gordon}, Martin and Liu, Wenjian and Piecuch, Piotr and Sharma, Sandeep and {Ten-no}, Seiichiro L. and Umrigar, C. J. and Gauss, J{\"u}rgen},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jpclett.0c02621},
journal = {J. Phys. Chem. Lett.},
pages = {8922--8929},
title = {The Ground State Electronic Energy of Benzene},
copyright = {Copyright \textcopyright{} 1983 by Verlag Chemie, GmbH, Germany},
date-modified = {2022-03-23 11:50:57 +0100},
doi = {10.1002/anie.198304021},
file = {/Users/monino/Zotero/storage/NZGUUR4K/Ermer et Heilbronner - 1983 - Three Arguments Supporting a Rectangular Structure.pdf;/Users/monino/Zotero/storage/FEX6ABAS/anie.html},
issn = {1521-3773},
journal = {Angew. Chem. Int. Ed. Engl.},
langid = {english},
number = {5},
pages = {402--403},
title = {Three {{Arguments Supporting}} a {{Rectangular Structure}} for {{Tetra-tert-butylcyclobutadiene}}},
author = {Fantuzzi, Felipe and Cardozo, Thiago M. and Nascimento, Marco A. C.},
date-modified = {2022-03-23 11:51:02 +0100},
doi = {10.1002/cphc.201500885},
file = {/Users/monino/Zotero/storage/XMXT7B6P/Fantuzzi et al. - 2016 - The Nature of the Singlet and Triplet States of Cy.pdf;/Users/monino/Zotero/storage/AJRDDU3I/cphc.html},
issn = {1439-7641},
journal = {ChemPhysChem},
langid = {english},
number = {2},
pages = {288--295},
title = {The {{Nature}} of the {{Singlet}} and {{Triplet States}} of {{Cyclobutadiene}} as {{Revealed}} by {{Quantum Interference}}},
author = {Frisch, M. J. and Trucks, G. W. and Schlegel, H. B. and Scuseria, G. E. and Robb, M. A. and Cheeseman, J. R. and Scalmani, G. and Barone, V. and Mennucci, B. and Petersson, G. A. and Nakatsuji, H. and Caricato, M. and Li, X. and Hratchian, H. P. and Izmaylov, A. F. and Bloino, J. and Zheng, G. and Sonnenberg, J. L. and Hada, M. and Ehara, M. and Toyota, K. and Fukuda, R. and Hasegawa, J. and Ishida, M. and Nakajima, T. and Honda, Y. and Kitao, O. and Nakai, H. and Vreven, T. and Montgomery, Jr., J. A. and Peralta, J. E. and Ogliaro, F. and Bearpark, M. and Heyd, J. J. and Brothers, E. and Kudin, K. N. and Staroverov, V. N. and Kobayashi, R. and Normand, J. and Raghavachari, K. and Rendell, A. and Burant, J. C. and Iyengar, S. S. and Tomasi, J. and Cossi, M. and Rega, N. and Millam, J. M. and Klene, M. and Knox, J. E. and Cross, J. B. and Bakken, V. and Adamo, C. and Jaramillo, J. and Gomperts, R. and Stratmann, R. E. and Yazyev, O. and Austin, A. J. and Cammi, R. and Pomelli, C. and Ochterski, J. W. and Martin, R. L. and Morokuma, K. and Zakrzewski, V. G. and Voth, G. A. and Salvador, P. and Dannenberg, J. J. and Dapprich, S. and Daniels, A. D. and Farkas, {\"O}. and Foresman, J. B. and Ortiz, J. V. and Cioslowski, J. and Fox, D. J.},
author = {Barca, Giuseppe M. J. and Bertoni, Colleen and Carrington, Laura and Datta, Dipayan and De Silva, Nuwan and Deustua, J. Emiliano and Fedorov, Dmitri G. and Gour, Jeffrey R. and Gunina, Anastasia O. and Guidez, Emilie and Harville, Taylor and Irle, Stephan and Ivanic, Joe and Kowalski, Karol and Leang, Sarom S. and Li, Hui and Li, Wei and Lutz, Jesse J. and Magoulas, Ilias and Mato, Joani and Mironov, Vladimir and Nakata, Hiroya and Pham, Buu Q. and Piecuch, Piotr and Poole, David and Pruitt, Spencer R. and Rendell, Alistair P. and Roskop, Luke B. and Ruedenberg, Klaus and Sattasathuchana, Tosaporn and Schmidt, Michael W. and Shen, Jun and Slipchenko, Lyudmila and Sosonkina, Masha and Sundriyal, Vaibhav and Tiwari, Ananta and Galvez Vallejo, Jorge L. and Westheimer, Bryce and Wloch, Marta and Xu, Peng and Zahariev, Federico and Gordon, Mark S.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/5.0005188},
journal = {J. Chem. Phys.},
number = {15},
pages = {154102},
title = {Recent Developments in the General Atomic and Molecular Electronic Structure System},
author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Fert{\'e}, Anthony and Paquier, Julien and Pradines, Barth{\'e}l{\'e}my and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Gr{\'e}goire and Malrieu, Jean-Paul and V{\'e}ril, Micka{\"e}l and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois and Giner, Emmanuel and Scemama, Anthony},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jctc.9b00176},
issn = {1549-9618},
journal = {J. Chem. Theory Comput.},
month = jun,
number = {6},
pages = {3591--3609},
publisher = {{American Chemical Society}},
title = {Quantum Package 2.0: {{An}} Open-Source Determinant-Driven Suite of Programs},
author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.4905528},
issn = {1089-7690},
journal = {J. Chem. Phys.},
pages = {044115},
publisher = {{AIP Publishing}},
title = {Fixed-Node Diffusion {{Monte Carlo}} Potential Energy Curve of the Fluorine Molecule {{F2}} Using Selected Configuration Interaction Trial Wavefunctions},
author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
date-modified = {2022-03-23 11:51:20 +0100},
doi = {10.1063/1.4892418},
file = {/Users/monino/Zotero/storage/C6KCZ58W/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
issn = {0021-9606},
journal = {J. Chem. Phys.},
month = aug,
number = {6},
pages = {064113},
publisher = {{American Institute of Physics}},
shorttitle = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules},
title = {The Third-Order Algebraic Diagrammatic Construction Method ({{ADC}}(3)) for the Polarization Propagator for Closed-Shell Molecules: {{Efficient}} Implementation and Benchmarking},
author = {{Huix-Rotllant}, Miquel and Natarajan, Bhaarathi and Ipatov, Andrei and Muhavini Wawire, C. and Deutsch, Thierry and Casida, Mark E.},
date-added = {2022-03-23 11:48:44 +0100},
date-modified = {2022-03-23 11:48:44 +0100},
doi = {10.1039/c0cp00273a},
issn = {1463-9076, 1463-9084},
journal = {Phys. Chem. Chem. Phys.},
langid = {english},
pages = {12811},
title = {Assessment of Noncollinear Spin-Flip {{Tamm}}\textendash{{Dancoff}} Approximation Time-Dependent Density-Functional Theory for the Photochemical Ring-Opening of Oxirane},
author = {Irngartinger, Hermann and Nixdorf, Matthias},
copyright = {Copyright \textcopyright{} 1983 by Verlag Chemie, GmbH, Germany},
date-modified = {2022-03-23 11:51:31 +0100},
doi = {10.1002/anie.198304031},
file = {/Users/monino/Zotero/storage/LVYXNTRH/Irngartinger et Nixdorf - 1983 - Bonding Electron Density Distribution in Tetra-ter.pdf;/Users/monino/Zotero/storage/5QS87AEI/anie.html},
issn = {1521-3773},
journal = {Angew. Chem. Int. Ed. Engl.},
langid = {english},
number = {5},
pages = {403--404},
title = {Bonding {{Electron Density Distribution}} in {{Tetra-tert-butylcyclobutadiene}}\textemdash{} {{A Molecule}} with an {{Obviously Non-Square Four-Membered}} Ring},
author = {Koch, Henrik and Jensen, Hans Jorgen Aa. and Jorgensen, Poul and Helgaker, Trygve},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.458815},
journal = {J. Chem. Phys.},
pages = {3345--3350},
title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {$^+$} , {{CO}}, and {{H}} {$_2$} {{O}}},
author = {Koch, Henrik and Christiansen, Ove and J{\o}rgensen, Poul and Olsen, Jeppe},
date-modified = {2022-03-23 11:51:44 +0100},
doi = {10.1016/0009-2614(95)00914-P},
file = {/Users/monino/Zotero/storage/HWJJKRFE/Koch et al. - 1995 - Excitation energies of BH, CH2 and Ne in full conf.pdf;/Users/monino/Zotero/storage/6JPTSDU6/000926149500914P.html},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
langid = {english},
month = sep,
number = {1},
pages = {75--82},
title = {Excitation Energies of {{BH}}, {{CH2}} and {{Ne}} in Full Configuration Interaction and the Hierarchy {{CCS}}, {{CC2}}, {{CCSD}} and {{CC3}} of Coupled Cluster Models},
title = {The Method of Moments of Coupled-Cluster Equations and the Renormalized {{CCSD}}[{{T}}], {{CCSD}}({{T}}), {{CCSD}}({{TQ}}), and {{CCSDT}}({{Q}}) Approaches},
author = {Krylov, Anna I. and Sherrill, C. David},
date-added = {2022-03-23 11:46:29 +0100},
date-modified = {2022-03-23 11:46:29 +0100},
doi = {10.1063/1.1445116},
journal = {J. Chem. Phys.},
number = {8},
pages = {3194--3203},
title = {Perturbative Corrections to the Equation-of-Motion Spin\textendash Flip Self-Consistent Field Model: {{Application}} to Bond-Breaking and Equilibrium Properties of Diradicals},
title = {Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals},
author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.},
date-modified = {2022-03-23 11:51:57 +0100},
doi = {10.1007/BF01117419},
file = {/Users/monino/Zotero/storage/XF724XDM/Kucharski et Bartlett - 1991 - Recursive intermediate factorization and complete .pdf},
issn = {1432-2234},
journal = {Theoret. Chim. Acta},
langid = {english},
month = jul,
number = {4},
pages = {387--405},
title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations},
author = {Kucharski, Stanislaw A. and Bartlett, Rodney J.},
doi = {10.1007/BF01117419},
file = {/Users/monino/Zotero/storage/DMNAXLAZ/Kucharski et Bartlett - 1991 - Recursive intermediate factorization and complete .pdf},
issn = {1432-2234},
journal = {Theoret. Chim. Acta},
langid = {english},
month = jul,
number = {4},
pages = {387--405},
title = {Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations},
author = {Kucharski, Stanis{\l}aw A. and W{\l}och, Marta and Musia{\l}, Monika and Bartlett, Rodney J.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.1416173},
journal = {J. Chem. Phys.},
number = {18},
pages = {8263--8266},
title = {Coupled-Cluster Theory for Excited Electronic States: {{The}} Full Equation-of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method},
author = {LeBlanc, J. P. F. and Antipov, Andrey E and Becca, Federico and Bulik, Ireneusz W and Chan, Garnet Kin-Lic and Chung, Chia-Min and Deng, Youjin and Ferrero, Michel and Henderson, Thomas M and {Jim{\'e}nez-Hoyos}, Carlos A and others},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1103/PhysRevX.5.041041},
journal = {Phys. Rev. X},
number = {4},
pages = {041041},
title = {Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms},
author = {Lee, Chengteh and Yang, Weitao and Parr, Robert G.},
date-modified = {2022-03-23 11:49:50 +0100},
doi = {10.1103/PhysRevB.37.785},
file = {/Users/monino/Zotero/storage/TMNNDIWU/Lee et al. - 1988 - Development of the Colle-Salvetti correlation-ener.pdf;/Users/monino/Zotero/storage/M8BYQK3D/PhysRevB.37.html},
journal = {Phys. Rev. B},
month = jan,
number = {2},
pages = {785--789},
publisher = {{American Physical Society}},
title = {Development of the {{Colle-Salvetti}} Correlation-Energy Formula into a Functional of the Electron Density},
author = {Lee, Seunghoon and Filatov, Michael and Lee, Sangyoub and Choi, Cheol Ho},
date-added = {2022-03-23 11:49:46 +0100},
date-modified = {2022-03-23 11:49:46 +0100},
doi = {10.1063/1.5044202},
journal = {J. Chem. Phys.},
number = {10},
pages = {104101},
title = {Eliminating Spin-Contamination of Spin-Flip Time Dependent Density Functional Theory within Linear Response Formalism by the Use of Zeroth-Order Mixed-Reference ({{MR}}) Reduced Density Matrix},
author = {Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep and Umrigar, C. J. and Chan, Garnet Kin-Lic},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jctc.1c00205},
journal = {J. Chem. Theory Comput.},
number = {6},
pages = {3414--3425},
title = {Externally Corrected {{CCSD}} with Renormalized Perturbative Triples (r-Ecccsd(t)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources},
author = {Lefrancois, Daniel and Wormit, Michael and Dreuw, Andreas},
date-modified = {2022-03-23 11:52:02 +0100},
doi = {10.1063/1.4931653},
file = {/Users/monino/Zotero/storage/HIV3CENN/Lefrancois et al. - 2015 - Adapting algebraic diagrammatic construction schem.pdf},
issn = {0021-9606},
journal = {J. Chem. Phys.},
month = sep,
number = {12},
pages = {124107},
publisher = {{American Institute of Physics}},
title = {Adapting Algebraic Diagrammatic Construction Schemes for the Polarization Propagator to Problems with Multi-Reference Electronic Ground States Exploiting the Spin-Flip Ansatz},
title = {{Second-order state-specific multireference M\o ller Plesset perturbation theory: Application to energy surfaces of diimide, ethylene, butadiene, and cyclobutadiene}},
author = {Manohar, Prashant U. and Krylov, Anna I.},
date-modified = {2022-03-23 11:52:20 +0100},
doi = {10.1063/1.3013087},
file = {/Users/monino/Zotero/storage/B776SM2U/Manohar et Krylov - 2008 - A noniterative perturbative triples correction for.pdf},
issn = {0021-9606},
journal = {J. Chem. Phys.},
month = nov,
number = {19},
pages = {194105},
publisher = {{American Institute of Physics}},
title = {A Noniterative Perturbative Triples Correction for the Spin-Flipping and Spin-Conserving Equation-of-Motion Coupled-Cluster Methods with Single and Double Substitutions},
author = {Mardirossian, Narbe and {Head-Gordon}, Martin},
date-modified = {2022-03-23 11:52:23 +0100},
doi = {10.1039/C3CP54374A},
file = {/Users/monino/Zotero/storage/PBFZUPH8/Mardirossian et Head-Gordon - 2014 - ωB97X-V A 10-parameter, range-separated hybrid, g.pdf;/Users/monino/Zotero/storage/62SX8LRD/c3cp54374a.html},
issn = {1463-9084},
journal = {Phys. Chem. Chem. Phys.},
langid = {english},
month = may,
number = {21},
pages = {9904--9924},
publisher = {{The Royal Society of Chemistry}},
shorttitle = {{{$\omega$B97X-V}}},
title = {{{$\omega$B97X-V}}: {{A}} 10-{{Parameter}}, Range-Separated Hybrid, Generalized Gradient Approximation Density Functional with Nonlocal Correlation, Designed by a Survival-of-the-Fittest Strategy},
author = {Matthews, Devin A. and Cheng, Lan and Harding, Michael E. and Lipparini, Filippo and Stopkowicz, Stella and Jagau, Thomas-C. and Szalay, P{\'e}ter G. and Gauss, J{\"u}rgen and Stanton, John F.},
date-added = {2022-03-28 21:47:45 +0200},
date-modified = {2022-03-28 21:47:45 +0200},
doi = {10.1063/5.0004837},
journal = {J. Chem. Phys.},
number = {21},
pages = {214108},
title = {Coupled-Cluster Techniques for Computational Chemistry: {{The CFOUR}} Program Package},
author = {Motta, Mario and Ceperley, David M and Chan, Garnet Kin-Lic and Gomez, John A and Gull, Emanuel and Guo, Sheng and {Jim{\'e}nez-Hoyos}, Carlos A and Lan, Tran Nguyen and Li, Jia and Ma, Fengjie and others},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1103/PhysRevX.7.031059},
journal = {Phys. Rev. X},
number = {3},
pages = {031059},
title = {Towards the Solution of the Many-Electron Problem in Real Materials: {{Equation}} of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods},
author = {Motta, Mario and Genovese, Claudio and Ma, Fengjie and Cui, Zhi-Hao and Sawaya, Randy and Chan, Garnet Kin and Chepiga, Natalia and Helms, Phillip and {Jimenez-Hoyos}, Carlos and Millis, Andrew J and others},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
eprint = {1911.01618},
eprinttype = {arxiv},
journal = {arXiv:1911.01618},
title = {Ground-State Properties of the Hydrogen Chain: Insulator-to-Metal Transition, Dimerization, and Magnetic Phases},
author = {K{\'a}llay, Mih{\'a}ly and Nagy, P{\'e}ter R. and Mester, D{\'a}vid and Rolik, Zolt{\'a}n and Samu, Gyula and Csontos, J{\'o}zsef and Cs{\'o}ka, J{\'o}zsef and Szab{\'o}, P. Bern{\'a}t and {Gyevi-Nagy}, L{\'a}szl{\'o} and H{\'e}gely, Bence and Ladj{\'a}nszki, Istv{\'a}n and Szegedy, L{\'o}r{\'a}nt and Lad{\'o}czki, Bence and Petrov, Kl{\'a}ra and Farkas, M{\'a}t{\'e} and Mezei, P{\'a}l D. and Ganyecz, {\'A}d{\'a}m},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.5142048},
journal = {J. Chem. Phys.},
number = {7},
pages = {074107},
title = {The {{MRCC}} Program System: {{Accurate}} Quantum Chemistry from Water to Proteins},
author = {Nobes, R. H. and Pople, J. A. and Radom, L. and Handy, N. C. and Knowles, P. J.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1016/0009-2614(87)80545-6},
journal = {Chem. Phys. Lett.},
pages = {481},
title = {Slow Convergence of the {{M}}\textendash{{Plesset}} Perturbation Series: The Dissociation Energy of Hydrogen Cyanide and the Electron Affinity of the Cyano Radical},
author = {Paldus, J. and Cizek, J. and Shavitt, I.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-04-05 15:33:05 +0200},
doi = {10.1103/PhysRevA.5.50},
journal = {Phys. Rev. A},
month = jan,
number = {1},
pages = {50--67},
publisher = {{American Physical Society}},
title = {Correlation Problems in Atomic and Molecular Systems. {{IV}}. {{Extended}} Coupled-Pair Many-Electron Theory and Its Application to the {{bH}}{$_3$} Molecule},
author = {Peverati, Roberto and Truhlar, Donald G.},
date-modified = {2022-03-23 11:53:13 +0100},
doi = {10.1021/jz201170d},
file = {/Users/monino/Zotero/storage/8VJHHE9A/Peverati et Truhlar - 2011 - Improving the Accuracy of Hybrid Meta-GGA Density .pdf;/Users/monino/Zotero/storage/3XX4Q593/jz201170d.html},
journal = {J. Phys. Chem. Lett.},
month = nov,
number = {21},
pages = {2810--2817},
publisher = {{American Chemical Society}},
title = {Improving the {{Accuracy}} of {{Hybrid Meta-GGA Density Functionals}} by {{Range Separation}}},
author = {Piecuch, Piotr and Kowalski, Karol and Pimienta, Ian S. O. and Mcguire, Michael J.},
date-added = {2022-03-21 21:51:24 +0100},
date-modified = {2022-03-21 21:58:10 +0100},
doi = {10.1080/0144235021000053811},
journal = {Int. Rev. Phys. Chem.},
pages = {527--655},
publisher = {{Taylor \& Francis}},
title = {Recent Advances in Electronic Structure Theory: {{Method}} of Moments of Coupled-Cluster Equations and Renormalized Coupled-Cluster Approaches},
author = {Piecuch, Piotr and Kucharski, Stanis{\l}aw A. and Kowalski, Karol and Musia{\l}, Monika},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1016/S0010-4655(02)00598-2},
issn = {0010-4655},
journal = {Comput. Phys. Commun.},
month = dec,
number = {2},
pages = {71--96},
publisher = {{North-Holland}},
title = {Efficient Computer Implementation of the Renormalized Coupled-Cluster Methods: {{The R-CCSD}}[{{T}}], r-Ccsd(t), {{CR-CCSD}}[{{T}}], and {{CR-CCSD}}({{T}}) Approaches},
author = {Piecuch, Piotr and Kowalski, Karol and Pimienta, Ian S. O. and Mcguire, Michael J.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1080/0144235021000053811},
journal = {Int. Rev. Phys. Chem.},
pages = {527--655},
title = {Recent Advances in Electronic Structure Theory: {{Method}} of Moments of Coupled-Cluster Equations and Renormalized Coupled-Cluster Approaches},
author = {Epifanovsky, Evgeny and Gilbert, Andrew T. B. and Feng, Xintian and Lee, Joonho and Mao, Yuezhi and Mardirossian, Narbe and Pokhilko, Pavel and White, Alec F. and Coons, Marc P. and Dempwolff, Adrian L. and Gan, Zhengting and Hait, Diptarka and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Kussmann, J{\"o}rg and Lange, Adrian W. and Lao, Ka Un and Levine, Daniel S. and Liu, Jie and McKenzie, Simon C. and Morrison, Adrian F. and Nanda, Kaushik D. and Plasser, Felix and Rehn, Dirk R. and Vidal, Marta L. and You, Zhi-Qiang and Zhu, Ying and Alam, Bushra and Albrecht, Benjamin J. and Aldossary, Abdulrahman and Alguire, Ethan and Andersen, Josefine H. and Athavale, Vishikh and Barton, Dennis and Begam, Khadiza and Behn, Andrew and Bellonzi, Nicole and Bernard, Yves A. and Berquist, Eric J. and Burton, Hugh G. A. and Carreras, Abel and {Carter-Fenk}, Kevin and Chakraborty, Romit and Chien, Alan D. and Closser, Kristina D. and {Cofer-Shabica}, Vale and Dasgupta, Saswata and {de Wergifosse}, Marc and Deng, Jia and Diedenhofen, Michael and Do, Hainam and Ehlert, Sebastian and Fang, Po-Tung and Fatehi, Shervin and Feng, Qingguo and Friedhoff, Triet and Gayvert, James and Ge, Qinghui and Gidofalvi, Gergely and Goldey, Matthew and Gomes, Joe and {Gonz{\'a}lez-Espinoza}, Cristina E. and Gulania, Sahil and Gunina, Anastasia O. and {Hanson-Heine}, Magnus W. D. and Harbach, Phillip H. P. and Hauser, Andreas and Herbst, Michael F. and Hern{\'a}ndez Vera, Mario and Hodecker, Manuel and Holden, Zachary C. and Houck, Shannon and Huang, Xunkun and Hui, Kerwin and Huynh, Bang C. and Ivanov, Maxim and J{\'a}sz, {\'A}d{\'a}m and Ji, Hyunjun and Jiang, Hanjie and Kaduk, Benjamin and K{\"a}hler, Sven and Khistyaev, Kirill and Kim, Jaehoon and Kis, Gergely and Klunzinger, Phil and {Koczor-Benda}, Zsuzsanna and Koh, Joong Hoon and Kosenkov, Dimitri and Koulias, Laura and Kowalczyk, Tim and Krauter, Caroline M. and Kue, Karl and Kunitsa, Alexander and Kus, Thomas and Ladj{\'a}nszki, Istv{\'a}n and Landau, Arie and Lawler, Keith V. and Lefrancois, Daniel and Lehtola, Susi and Li, Run R. and Li, Yi-Pei and Liang, Jiashu and Liebenthal, Marcus and Lin, Hung-Hsuan and Lin, You-Sheng and Liu, Fenglai and Liu, Kuan-Yu and Loipersberger, Matthias and Luenser, Arne and Manjanath, Aaditya and Manohar, Prashant and Mansoor, Erum and Manzer, Sam F. and Mao, Shan-Ping and Marenich, Aleksandr V. and Markovich, Thomas and Mason, Stephen and Maurer, Simon A. and McLaughlin, Peter F. and Menger, Maximilian F. S. J. and Mewes, Jan-Michael and Mewes, Stefanie A. and Morgante, Pierpaolo and Mullinax, J. Wayne and Oosterbaan, Katherine J. and Paran, Garrette and Paul, Alexander C. and Paul, Suranjan K. and Pavo{\v s}evi{\'c}, Fabijan and Pei, Zheng and Prager, Stefan and Proynov, Emil I. and R{\'a}k, {\'A}d{\'a}m and {Ramos-Cordoba}, Eloy and Rana, Bhaskar and Rask, Alan E. and Rettig, Adam and Richard, Ryan M. and Rob, Fazle and Rossomme, Elliot and Scheele, Tarek and Scheurer, Maximilian and Schneider, Matthias and Sergueev, Nickolai and Sharada, Shaama M. and Skomorowski, Wojciech and Small, David W. and Stein, Christopher J. and Su, Yu-Chuan and Sundstrom, Eric J. and Tao, Zhen and Thirman, Jonathan and Tornai, G{\'a}bor J. and Tsuchimochi, Takashi and Tubman, Norm M. and Veccham, Srimukh Prasad and Vydrov, Oleg and Wenzel, Jan and Witte, Jon and Yamada, Atsushi and Yao, Kun and Yeganeh, Sina and Yost, Shane R. and Zech, Alexander and Zhang, Igor Ying and Zhang, Xing and Zhang, Yu and Zuev, Dmitry and {Aspuru-Guzik}, Al{\'a}n and Bell, Alexis T. and Besley, Nicholas A. and Bravaya, Ksenia B. and Brooks, Bernard R. and Casanova, David and Chai, Jeng-Da and Coriani, Sonia and Cramer, Christopher J. and Cserey, Gy{\"o}rgy and DePrince, A. Eugene and DiStasio, Robert A. and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Goddard, William A. and {Hammes-Schiffer}, Sharon and {Head-Gordon}, Teresa and Hehre, Warren J. and Hsu, Chao-Ping and Jagau, Thomas-C. and Jung, Yousung and Klamt, Andreas and Kong, Jing and Lambrecht, Daniel S
date-added = {2022-03-24 14:04:49 +0100},
date-modified = {2022-03-24 14:05:03 +0100},
doi = {10.1063/5.0055522},
journal = {J. Chem. Phys.},
number = {8},
pages = {084801},
title = {Software for the Frontiers of Quantum Chemistry: {{An}} Overview of Developments in the {{Q-Chem}} 5 Package},
author = {Qin, Mingpu and Chung, Chia-Min and Shi, Hao and Vitali, Ettore and Hubig, Claudius and Schollw{\"o}ck, Ulrich and White, Steven R and Zhang, Shiwei and others},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
journal = {Phys. Rev. X},
number = {3},
pages = {031016},
publisher = {{APS}},
title = {Absence of Superconductivity in the Pure Two-Dimensional {{Hubbard}} Model},
author = {Qu, Zexing and Yang, Chen and Liu, Chungen},
date-modified = {2022-03-23 11:53:18 +0100},
doi = {10.1021/jp503220q},
file = {/Users/monino/Zotero/storage/9XC7K3P2/Qu et al. - 2015 - Photoisomerization of Silyl-Substituted Cyclobutad.pdf;/Users/monino/Zotero/storage/5NT4FC7W/jp503220q.html},
issn = {1089-5639},
journal = {J. Phys. Chem. A},
month = jan,
number = {3},
pages = {442--451},
publisher = {{American Chemical Society}},
shorttitle = {Photoisomerization of {{Silyl-Substituted Cyclobutadiene Induced}} by {{$\sigma$ \textrightarrow}} {{$\pi$}}* {{Excitation}}},
title = {Photoisomerization of {{Silyl-Substituted Cyclobutadiene Induced}} by {{$\sigma$ \textrightarrow}} {{$\pi$}}* {{Excitation}}: {{A Computational Study}}},
author = {Reeves, P. C. and Henery, J. and Pettit, R.},
date-modified = {2022-03-23 11:53:22 +0100},
doi = {10.1021/ja01049a042},
file = {/Users/monino/Zotero/storage/I2PMD3A4/Reeves et al. - 1969 - Further experiments pertaining to the ground state.pdf;/Users/monino/Zotero/storage/3HBEL5FV/ja01049a042.html},
issn = {0002-7863},
journal = {J. Am. Chem. Soc.},
month = oct,
number = {21},
pages = {5888--5890},
publisher = {{American Chemical Society}},
title = {Further Experiments Pertaining to the Ground State of Cyclobutadiene},
author = {Roos, Bjorn O. and Andersson, Kerstin and Fulscher, Markus P. and Malmqvist, Per-{\^a}ke and {Serrano-Andr{\'e}s}, Luis and Pierloot, Kristin and Merch{\'a}n, Manuela},
author = {Sauer, Stephan P. A. and Schreiber, Marko and {Silva-Junior}, Mario R. and Thiel, Walter},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/ct800256j},
journal = {J. Chem. Theory Comput.},
number = {3},
pages = {555--564},
title = {Benchmarks for Electronically Excited States: {{A}} Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: {{CCSDR}}(3) versus {{CC3}}},
file = {/Users/monino/Zotero/storage/E6ICVKJY/Schirmer - 1982 - Beyond the random-phase approximation A new appro.pdf;/Users/monino/Zotero/storage/VTTD3CQZ/PhysRevA.26.html},
journal = {Phys. Rev. A},
month = nov,
number = {5},
pages = {2395--2416},
publisher = {{American Physical Society}},
shorttitle = {Beyond the Random-Phase Approximation},
title = {Beyond the Random-Phase Approximation: {{A}} New Approximation Scheme for the Polarization Propagator},
author = {Sears, John S. and Koerzdoerfer, Thomas and Zhang, Cai-Rong and Br{\'e}das, Jean-Luc},
date-added = {2022-03-23 11:48:31 +0100},
date-modified = {2022-03-23 11:48:31 +0100},
doi = {10.1063/1.3656734},
eprint = {https://doi.org/10.1063/1.3656734},
journal = {J. Chem. Phys.},
pages = {151103},
title = {Communication: {{Orbital}} Instabilities and Triplet States from Time-Dependent Density Functional Theory and Long-Range Corrected Functionals},
author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T.B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree and Goldey, Matthew and Horn, Paul R. and Jacobson, Leif D. and Kaliman, Ilya and Khaliullin, Rustam Z. and Ku{\'s}, Tomasz and Landau, Arie and Liu, Jie and Proynov, Emil I. and Rhee, Young Min and Richard, Ryan M. and Rohrdanz, Mary A. and Steele, Ryan P. and Sundstrom, Eric J. and Woodcock, H. Lee and Zimmerman, Paul M. and Zuev, Dmitry and Albrecht, Ben and Alguire, Ethan and Austin, Brian and Beran, Gregory J. O. and Bernard, Yves A. and Berquist, Eric and Brandhorst, Kai and Bravaya, Ksenia B. and Brown, Shawn T. and Casanova, David and Chang, Chun-Min and Chen, Yunqing and Chien, Siu Hung and Closser, Kristina D. and Crittenden, Deborah L. and Diedenhofen, Michael and DiStasio, Robert A. and Do, Hainam and Dutoi, Anthony D. and Edgar, Richard G. and Fatehi, Shervin and {Fusti-Molnar}, Laszlo and Ghysels, An and {Golubeva-Zadorozhnaya}, Anna and Gomes, Joseph and {Hanson-Heine}, Magnus W.D. and Harbach, Philipp H.P. and Hauser, Andreas W. and Hohenstein, Edward G. and Holden, Zachary C. and Jagau, Thomas-C. and Ji, Hyunjun and Kaduk, Benjamin and Khistyaev, Kirill and Kim, Jaehoon and Kim, Jihan and King, Rollin A. and Klunzinger, Phil and Kosenkov, Dmytro and Kowalczyk, Tim and Krauter, Caroline M. and Lao, Ka Un and Laurent, Ad{\`e}le D. and Lawler, Keith V. and Levchenko, Sergey V. and Lin, Ching Yeh and Liu, Fenglai and Livshits, Ester and Lochan, Rohini C. and Luenser, Arne and Manohar, Prashant and Manzer, Samuel F. and Mao, Shan-Ping and Mardirossian, Narbe and Marenich, Aleksandr V. and Maurer, Simon A. and Mayhall, Nicholas J. and Neuscamman, Eric and Oana, C. Melania and {Olivares-Amaya}, Roberto and O'Neill, Darragh P. and Parkhill, John A. and Perrine, Trilisa M. and Peverati, Roberto and Prociuk, Alexander and Rehn, Dirk R. and Rosta, Edina and Russ, Nicholas J. and Sharada, Shaama M. and Sharma, Sandeep and Small, David W. and Sodt, Alexander and Stein, Tamar and St{\"u}ck, David and Su, Yu-Chuan and Thom, Alex J.W. and Tsuchimochi, Takashi and Vanovschi, Vitalii and Vogt, Leslie and Vydrov, Oleg and Wang, Tao and Watson, Mark A. and Wenzel, Jan and White, Alec and Williams, Christopher F. and Yang, Jun and Yeganeh, Sina and Yost, Shane R. and You, Zhi-Qiang and Zhang, Igor Ying and Zhang, Xing and Zhao, Yan and Brooks, Bernard R. and Chan, Garnet K.L. and Chipman, Daniel M. and Cramer, Christopher J. and Goddard, William A. and Gordon, Mark S. and Hehre, Warren J. and Klamt, Andreas and Schaefer, Henry F. and Schmidt, Michael W. and Sherrill, C. David and Truhlar, Donald G. and Warshel, Arieh and Xu, Xin and {Aspuru-Guzik}, Al{\'a}n and Baer, Roi and Bell, Alexis T. and Besley, Nicholas A. and Chai, Jeng-Da and Dreuw, Andreas and Dunietz, Barry D. and Furlani, Thomas R. and Gwaltney, Steven R. and Hsu, Chao-Ping and Jung, Yousung and Kong, Jing and Lambrecht, Daniel S. and Liang, WanZhen and Ochsenfeld, Christian and Rassolov, Vitaly A. and Slipchenko, Lyudmila V. and Subotnik, Joseph E. and Van Voorhis, Troy and Herbert, John M. and Krylov, Anna I. and Gill, Peter M.W. and {Head-Gordon}, Martin},
date-modified = {2022-03-23 11:53:38 +0100},
doi = {10.1080/00268976.2014.952696},
file = {/Users/monino/Zotero/storage/XPUBH7XK/Shao et al. - 2015 - Advances in molecular quantum chemistry contained .pdf;/Users/monino/Zotero/storage/EEKMS8FG/00268976.2014.html},
issn = {0026-8976},
journal = {Mol. Phys.},
month = jan,
number = {2},
pages = {184--215},
publisher = {{Taylor \& Francis}},
title = {Advances in Molecular Quantum Chemistry Contained in the {{Q-Chem}} 4 Program Package},
title = {Combining Active-Space Coupled-Cluster Methods with Moment Energy Corrections via the {{CC}}({{P}};{{Q}}) Methodology, with Benchmark Calculations for Biradical Transition States},
title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {$^1$} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
author = {{Silva-Junior}, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.2973541},
journal = {J. Chem. Phys.},
pages = {104103},
title = {Benchmarks for Electronically Excited States: {{Time-dependent}} Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
author = {Stanton, John F. and Bartlett, Rodney J.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.464746},
journal = {J. Chem. Phys.},
pages = {7029--7039},
title = {The Equation of Motion Coupled-cluster Method. {{A}} Systematic Biorthogonal Approach to Molecular Excitation Energies, Transition Probabilities, and Excited State Properties},
author = {Stoneburner, Samuel J. and Shen, Jun and Ajala, Adeayo O. and Piecuch, Piotr and Truhlar, Donald G. and Gagliardi, Laura},
date-modified = {2022-03-23 11:53:44 +0100},
doi = {10.1063/1.4998256},
file = {/Users/monino/Zotero/storage/59VEQ8FL/Stoneburner et al. - 2017 - Systematic design of active spaces for multi-refer.pdf},
issn = {0021-9606},
journal = {J. Chem. Phys.},
month = oct,
number = {16},
pages = {164120},
publisher = {{American Institute of Physics}},
title = {Systematic Design of Active Spaces for Multi-Reference Calculations of {{Singlet}}\textendash{{Triplet}} Gaps of Organic Diradicals, with Benchmarks against Doubly Electron-Attached Coupled-Cluster Data},
file = {/Users/monino/Zotero/storage/32BM4TYM/Trofimov et Schirmer - 1997 - Polarization propagator study of electronic excita.pdf;/Users/monino/Zotero/storage/YCGJHMZ3/S0301010496003035.html},
issn = {0301-0104},
journal = {Chem. Phys.},
langid = {english},
month = jan,
number = {2},
pages = {153--170},
title = {Polarization Propagator Study of Electronic Excitation in Key Heterocyclic Molecules {{I}}. {{Pyrrole}}},
author = {Trofimov, A. B. and Stelter, G. and Schirmer, J.},
date-modified = {2022-03-23 11:53:51 +0100},
doi = {10.1063/1.1504708},
file = {/Users/monino/Zotero/storage/836QTTRI/Trofimov et al. - 2002 - Electron excitation energies using a consistent th.pdf},
issn = {0021-9606},
journal = {J. Chem. Phys.},
month = oct,
number = {14},
pages = {6402--6410},
publisher = {{American Institute of Physics}},
shorttitle = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach},
title = {Electron Excitation Energies Using a Consistent Third-Order Propagator Approach: {{Comparison}} with Full Configuration Interaction and Coupled Cluster Results},
shorttitle = {The Transition State of the Automerization Reaction of Cyclobutadiene},
title = {The Transition State of the Automerization Reaction of Cyclobutadiene: {{A}} Theoretical Approach Using the {{Restricted Active Space Self Consistent Field}} Method},
author = {V{\'e}ril, Micka{\"e}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and {Boggio-Pasqua}, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c c}ois},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1002/wcms.1517},
journal = {WIREs Comput. Mol. Sci.},
number = {n/a},
pages = {e1517},
title = {{{QUESTDB}}: {{A}} Database of Highly Accurate Excitation Energies for the Electronic Structure Community},
author = {Weintraub, Elon and Henderson, Thomas M. and Scuseria, Gustavo E.},
date-modified = {2022-03-23 11:54:00 +0100},
doi = {10.1021/ct800530u},
file = {/Users/monino/Zotero/storage/GZ242R45/Weintraub et al. - 2009 - Long-Range-Corrected Hybrids Based on a New Model .pdf;/Users/monino/Zotero/storage/QJFMGPF3/ct800530u.html},
issn = {1549-9618},
journal = {J. Chem. Theory Comput.},
month = apr,
number = {4},
pages = {754--762},
publisher = {{American Chemical Society}},
title = {Long-{{Range-Corrected Hybrids Based}} on a {{New Model Exchange Hole}}},
author = {Werner, Hans-Joachim and Meyer, Wilfried},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1063/1.440384},
journal = {J. Chem. Phys.},
number = {5},
pages = {2342--2356},
title = {A Quadratically Convergent Multiconfiguration\textendash Self-consistent Field Method with Simultaneous Optimization of Orbitals and {{CI}} Coefficients},
author = {Werner, Hans-Joachim and Knowles, Peter J. and Manby, Frederick R. and Black, Joshua A. and Doll, Klaus and He{\ss}elmann, Andreas and Kats, Daniel and K{\"o}hn, Andreas and Korona, Tatiana and Kreplin, David A. and Ma, Qianli and Miller, Thomas F. and Mitrushchenkov, Alexander and Peterson, Kirk A. and Polyak, Iakov and Rauhut, Guntram and Sibaev, Marat},
date-added = {2022-03-23 22:21:43 +0100},
date-modified = {2022-03-23 22:21:43 +0100},
doi = {10.1063/5.0005081},
journal = {J. Chem. Phys.},
number = {14},
pages = {144107},
title = {The {{Molpro}} Quantum Chemistry Package},
author = {Whitman, David W. and Carpenter, Barry K.},
date-modified = {2022-03-23 11:54:06 +0100},
doi = {10.1021/ja00387a065},
file = {/Users/monino/Zotero/storage/VIBC7IN3/Whitman et Carpenter - 1982 - Limits on the activation parameters for automeriza.pdf;/Users/monino/Zotero/storage/G5GLPK22/ja00387a065.html},
issn = {0002-7863},
journal = {J. Am. Chem. Soc.},
month = nov,
number = {23},
pages = {6473--6474},
publisher = {{American Chemical Society}},
title = {Limits on the Activation Parameters for Automerization of {{Cyclobutadiene-1}},2-{{D2}}},
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. {{I}}. {{The CI}} Formulation and Studies of Formaldehyde},
author = {Williams, Kiel T and Yao, Yuan and Li, Jia and Chen, Li and Shi, Hao and Motta, Mario and Niu, Chunyao and Ray, Ushnish and Guo, Sheng and Anderson, Robert J and others},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1103/PhysRevX.10.011041},
journal = {Phys. Rev. X},
number = {1},
pages = {011041},
title = {Direct Comparison of Many-Body Methods for Realistic Electronic {{Hamiltonians}}},
author = {Xu, Enhua and Zhao, Dongbo and Li, Shuhua},
date-modified = {2022-03-23 11:54:09 +0100},
doi = {10.1021/acs.jctc.5b00495},
file = {/Users/monino/Zotero/storage/DJNQ7VLR/Xu et al. - 2015 - Multireference Second Order Perturbation Theory wi.pdf;/Users/monino/Zotero/storage/QBDFQAIR/acs.jctc.html},
issn = {1549-9618},
journal = {J. Chem. Theory Comput.},
month = oct,
number = {10},
pages = {4634--4643},
publisher = {{American Chemical Society}},
title = {Multireference {{Second Order Perturbation Theory}} with a {{Simplified Treatment}} of {{Dynamical Correlation}}},
author = {Xu, Enhua and Uejima, Motoyuki and {Ten-no}, Seiichiro L.},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
doi = {10.1021/acs.jpclett.0c03084},
journal = {J. Phys. Chem. Lett.},
number = {22},
pages = {9775--9780},
title = {Towards Near-Exact Solutions of Molecular Electronic Structure: {{Full}} Coupled-Cluster Reduction with a Second-Order Perturbative Correction},
shorttitle = {Analytic Derivative Couplings in Time-Dependent Density Functional Theory},
title = {Analytic Derivative Couplings in Time-Dependent Density Functional Theory: {{Quadratic}} Response Theory versus Pseudo-Wavefunction Approach},
author = {Zhang, Tianyuan and Li, Chenyang and Evangelista, Francesco A.},
doi = {10.1021/acs.jctc.9b00353},
issn = {1549-9618},
journal = {J. Chem. Theory Comput.},
month = aug,
number = {8},
pages = {4399--4414},
publisher = {{American Chemical Society}},
title = {Improving the {{Efficiency}} of the {{Multireference Driven Similarity Renormalization Group}} via {{Sequential Transformation}}, {{Density Fitting}}, and the {{Noninteracting Virtual Orbital Approximation}}},
file = {/Users/monino/Zotero/storage/DST4SA5P/Zhao et Truhlar - 2008 - The M06 suite of density functionals for main grou.pdf},
issn = {1432-2234},
journal = {Theor Chem Acc.},
langid = {english},
month = may,
number = {1},
pages = {215--241},
shorttitle = {The {{M06}} Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements},
title = {The {{M06}} Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: {{Two}} New Functionals and Systematic Testing of Four {{M06-class}} Functionals and 12 Other Functionals},
author = {Zheng, Bo-Xiao and Chung, Chia-Min and Corboz, Philippe and Ehlers, Georg and Qin, Ming-Pu and Noack, Reinhard M and Shi, Hao and White, Steven R and Zhang, Shiwei and Chan, Garnet Kin-Lic},
date-added = {2022-03-23 11:33:09 +0100},
date-modified = {2022-03-23 11:33:09 +0100},
journal = {Science},
number = {6367},
pages = {1155--1160},
publisher = {{American Association for the Advancement of Science}},
title = {Stripe Order in the Underdoped Region of the Two-Dimensional {{Hubbard}} Model},