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@book{Robb_2018,
	author = {Robb, Michael A},
	date-added = {2020-11-27 22:23:19 +0100},
	date-modified = {2020-11-27 22:23:27 +0100},
	doi = {10.1039/9781788013642},
	isbn = {978-1-78262-864-4},
	pages = {P001-225},
	publisher = {The Royal Society of Chemistry},
	series = {Theoretical and Computational Chemistry Series},
	title = {Theoretical Chemistry for Electronic Excited States},
	url = {http://dx.doi.org/10.1039/9781788013642},
	year = {2018},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/9781788013642}}

@article{Mai_2020,
	abstract = {Abstract Photochemistry is a fascinating branch of chemistry that is concerned with molecules and light. However, the importance of simulating light-induced processes is reflected also in fields as diverse as biology, material science, and medicine. This Minireview highlights recent progress achieved in theoretical chemistry to calculate electronically excited states of molecules and simulate their photoinduced dynamics, with the aim of reaching experimental accuracy. We focus on emergent methods and give selected examples that illustrate the progress in recent years towards predicting complex electronic structures with strong correlation, calculations on large molecules, describing multichromophoric systems, and simulating non-adiabatic molecular dynamics over long time scales, for molecules in the gas phase or in complex biological environments.},
	author = {Mai, Sebastian and Gonz{\'a}lez, Leticia},
	date-added = {2020-11-27 22:21:08 +0100},
	date-modified = {2020-11-27 22:21:51 +0100},
	doi = {https://doi.org/10.1002/anie.201916381},
	journal = {Angew. Chem. Int. Ed.},
	keywords = {excited states, molecular chemistry, non-adiabatic dynamics, photochemistry, quantum chemistry},
	pages = {16832-16846},
	title = {Molecular Photochemistry: Recent Developments in Theory},
	volume = {59},
	year = {2020},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201916381},
	Bdsk-Url-2 = {https://doi.org/10.1002/anie.201916381}}

@article{Lee_2020,
	author = {Joonho Lee and Fionn D. Malone and David R. Reichman},
	date-added = {2020-11-25 13:44:34 +0100},
	date-modified = {2020-11-25 13:44:34 +0100},
	doi = {10.1063/5.0024835},
	journal = {J. Chem. Phys.},
	pages = {126101},
	title = {The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0024835}}

@article{Loos_2019d,
	author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
	date-added = {2020-11-23 11:06:04 +0100},
	date-modified = {2020-11-23 11:06:04 +0100},
	doi = {10.1021/acs.jpclett.9b01176},
	journal = {J. Phys. Chem. Lett.},
	pages = {2931--2937},
	title = {A Density-Based Basis-Set Correction for Wave Function Theory},
	volume = {10},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Hodecker_2019,
	author = {Hodecker,Manuel and Rehn,Dirk R. and Dreuw,Andreas and H{\"o}fener,Sebastian},
	date-added = {2020-11-21 14:02:13 +0100},
	date-modified = {2020-11-21 14:02:18 +0100},
	doi = {10.1063/1.5093606},
	journal = {J. Chem. Phys.},
	pages = {164125},
	title = {Similarities and Differences of the Lagrange Formalism and the Intermediate State Representation in the Treatment of Molecular Properties},
	volume = {150},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5093606}}

@article{Eriksen_2020b,
	author = {Eriksen,Janus J. and Gauss,J{\"u}rgen},
	date-added = {2020-11-21 14:00:05 +0100},
	date-modified = {2020-11-21 14:00:19 +0100},
	doi = {10.1063/5.0024791},
	journal = {J. Chem. Phys.},
	pages = {154107},
	title = {Ground and excited state first-order properties in many-body expanded full configuration interaction theory},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0024791}}

@article{Kannar_2017,
	author = {K{\'a}nn{\'a}r, D{\'a}niel and Tajti, Attila and Szalay, P{\'e}ter G.},
	date-added = {2020-11-20 15:16:30 +0100},
	date-modified = {2020-11-20 15:16:44 +0100},
	doi = {10.1021/acs.jctc.6b00875},
	journal = {J. Chem. Theory Comput.},
	pages = {202--209},
	title = {Accuracy of Coupled Cluster Excitation Energies in Diffuse Basis Sets},
	volume = {13},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00875}}

@article{Watson_2013,
	author = {Watson, Thomas J. and Lotrich, Victor F. and Szalay, Peter G. and Perera, Ajith and Bartlett, Rodney J.},
	date-added = {2020-11-20 15:15:46 +0100},
	date-modified = {2020-11-20 15:15:57 +0100},
	doi = {10.1021/jp308634q},
	journal = {J. Phys. Chem. A},
	pages = {2569-2579},
	title = {Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods},
	volume = {117},
	year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/jp308634q}}

@article{Jacquemin_2018,
	author = {Jacquemin, Denis},
	date-added = {2020-11-20 14:22:46 +0100},
	date-modified = {2020-11-20 14:22:59 +0100},
	journal = {J. Chem. Theory Comput.},
	pages = {1534--1543},
	title = {What is the Key for Accurate Absorption and Emission Calculations ? Energy or Geometry ?},
	volume = {14},
	year = {2018}}

@article{Oruganti_2016,
	author = {Baswanth Oruganti and Changfeng Fang and Bo Durbeej},
	date-added = {2020-11-20 11:09:10 +0100},
	date-modified = {2020-11-20 11:15:29 +0100},
	doi = {10.1080/00268976.2016.1235736},
	journal = {Mol. Phys.},
	pages = {3448-3463},
	title = {Assessment of a Composite CC2/DFT Procedure for Calculating 0--0 Excitation Energies of Organic Molecules},
	volume = {114},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1080/00268976.2016.1235736}}

@article{Jacquemin_2012,
	author = {Jacquemin , Denis and Planchat, Aur{\'e}lien and Adamo, Carlo and Mennucci, Benedetta},
	date-added = {2020-11-20 11:05:51 +0100},
	date-modified = {2020-11-20 11:05:57 +0100},
	journal = {J. Chem. Theory Comput.},
	pages = {2359--2372},
	title = {A TD-DFT Assessment of Functionals for Optical 0-0 Transitions in Solvated Dyes},
	volume = {8},
	year = {2012}}

@article{Crespo_2018,
	author = {Crespo-Otero, Rachel and Barbatti, Mario},
	date-added = {2020-11-20 10:59:15 +0100},
	date-modified = {2020-11-20 10:59:30 +0100},
	doi = {10.1021/acs.chemrev.7b00577},
	journal = {Chem. Rev.},
	pages = {7026--7068},
	title = {Recent Advances and Perspectives on Nonadiabatic Mixed Quantum--Classical Dynamics},
	volume = {118},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.7b00577}}

@article{Svensson_1996a,
	author = {Svensson, Mats and Humbel, St{\'e}phane and Froese, Robert D. J. and Matsubara, Toshiaki and Sieber, Stefan and Morokuma, Keiji},
	date-added = {2020-11-19 11:33:34 +0100},
	date-modified = {2020-11-19 11:35:04 +0100},
	doi = {10.1021/jp962071j},
	eprint = {https://doi.org/10.1021/jp962071j},
	journal = {J. Phys. Chem.},
	pages = {19357-19363},
	title = {ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels-Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition},
	volume = {100},
	year = {1996},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp962071j}}

@article{Svensson_1996b,
	author = {Svensson,Mats and Humbel,St{\'e}phane and Morokuma,Keiji},
	date-added = {2020-11-19 11:33:14 +0100},
	date-modified = {2020-11-19 11:33:49 +0100},
	doi = {10.1063/1.472235},
	eprint = {https://doi.org/10.1063/1.472235},
	journal = {J. Chem. Phys.},
	pages = {3654-3661},
	title = {Energetics using the single point IMOMO (integrated molecular orbital+molecular orbital) calculations: Choices of computational levels and model system},
	volume = {105},
	year = {1996},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.472235}}

@book{Angyan_2020,
	author = {{\'A}ngy{\'a}n, J{\'a}nos and Dobson, John and Jansen, Georg and Gould, Tim},
	date-added = {2020-11-19 10:04:56 +0100},
	date-modified = {2020-11-19 10:05:10 +0100},
	doi = {10.1039/9781782623861},
	isbn = {978-1-78262-045-7},
	pages = {P001-434},
	publisher = {The Royal Society of Chemistry},
	series = {Theoretical and Computational Chemistry Series},
	subtitle = {An Introduction to Physical Models and Computational Methods},
	title = {London Dispersion Forces in Molecules{,} Solids and Nano-structures},
	year = {2020},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/9781782623861}}

@article{Helgaker_1989,
	author = {Helgaker, T. and J{\o}rgensen, P. and Handy, N.C.},
	date-added = {2020-11-19 09:59:36 +0100},
	date-modified = {2020-11-19 09:59:43 +0100},
	doi = {10.1007/BF00532006},
	journal = {Theoret. Chim. Acta},
	pages = {227--245},
	title = {A Numerically Stable Procedure for Calculating M{\o}ller-Plesset Energy Derivatives, Derived Using the Theory of Lagrangians},
	volume = {76},
	year = {1989},
	Bdsk-Url-1 = {https://doi.org/10.1007/BF00532006}}

@article{Koch_1990b,
	author = {Koch, H. and Jensen, H. J. Aa. and Jorgensen, P. and Helgaker, T.},
	date-added = {2020-11-19 09:59:15 +0100},
	date-modified = {2020-11-19 09:59:23 +0100},
	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},
	volume = {93},
	year = {1990}}

@article{Hattig_2003,
	author = {H{\"a}ttig, Christof},
	date-added = {2020-11-19 09:57:39 +0100},
	date-modified = {2020-11-19 09:57:44 +0100},
	doi = {10.1063/1.1564061},
	eprint = {https://doi.org/10.1063/1.1564061},
	journal = {J. Chem. Phys.},
	pages = {7751--7761},
	title = {Geometry Optimizations with the Coupled-Cluster Model CC2 using the Resolution-of-the-Identity Approximation},
	volume = {118},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1564061}}

@article{Adamo_2013,
	author = {Adamo, C. and Jacquemin, D.},
	date-added = {2020-11-18 16:26:09 +0100},
	date-modified = {2020-11-18 16:26:23 +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{Laurent_2013,
	author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis},
	date-added = {2020-11-18 16:24:56 +0100},
	date-modified = {2020-11-18 16:25:03 +0100},
	journal = {Int. J. Quantum Chem.},
	owner = {chibani-s},
	pages = {2019--2039},
	timestamp = {2013.04.29},
	title = {TD-DFT Benchmarks: A Review},
	volume = {113},
	year = {2013}}

@article{Sneskov_2012,
	abstract = {Abstract We review coupled cluster (CC) theory for electronically excited states. We outline the basics of a CC response theory framework that allows the transfer of the attractive accuracy and convergence properties associated with CC methods over to the calculation of electronic excitation energies and properties. Key factors affecting the accuracy of CC excitation energy calculations are discussed as are some of the key CC models in this field. To aid both the practitioner as well as the developer of CC excited state methods, we also briefly discuss the key computational steps in a working CC response implementation. Approaches aimed at extending the application range of CC excited state methods either in terms of molecular size and phenomena or in terms of environment (solution and proteins) are also discussed. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
	author = {Sneskov, Kristian and Christiansen, Ove},
	date-added = {2020-11-18 16:24:22 +0100},
	date-modified = {2020-11-18 16:24:29 +0100},
	doi = {https://doi.org/10.1002/wcms.99},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.99},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {566--584},
	title = {Excited State Coupled Cluster Methods},
	volume = {2},
	year = {2012},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.99},
	Bdsk-Url-2 = {https://doi.org/10.1002/wcms.99}}

@article{Hirata_2004,
	author = {Hirata, S.},
	date-added = {2020-11-18 08:51:06 +0100},
	date-modified = {2020-11-18 08:51:14 +0100},
	journal = {J. Chem. Phys.},
	pages = {51--59},
	title = {Higher-Order Equation-of-Motion Coupled-Cluster Methods},
	volume = 121,
	year = 2004}

@article{Kallay_2003,
	author = {K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen and Szalay,P{\'e}ter G.},
	date-added = {2020-11-18 08:50:40 +0100},
	date-modified = {2020-11-18 08:50:48 +0100},
	doi = {10.1063/1.1589003},
	eprint = {https://doi.org/10.1063/1.1589003},
	journal = {J. Chem. Phys.},
	pages = {2991--3004},
	title = {Analytic First Derivatives for General Coupled-Cluster and Configuration Interaction Models},
	volume = {119},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1589003}}

@article{Kowalski_2001,
	author = {Kowalski, K. and Piecuch, P.},
	date-added = {2020-11-18 08:49:36 +0100},
	date-modified = {2020-11-18 08:49:44 +0100},
	journal = {J. Chem. Phys.},
	pages = {643--651},
	title = {The Active-Space Equation-of-Motion Coupled-Cluster Methods for Excited Electronic States: Full EOMCCSDt},
	volume = {115},
	year = {2001}}

@article{Kucharski_2001,
	author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett},
	date-added = {2020-11-18 08:49:13 +0100},
	date-modified = {2020-11-18 08:49:21 +0100},
	doi = {10.1063/1.1416173},
	eprint = {https://doi.org/10.1063/1.1416173},
	journal = {J. Chem. Phys.},
	pages = {8263-8266},
	title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method},
	volume = {115},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}}

@article{Christiansen_1998b,
	abstract = {Abstract It is demonstrated that frequency-dependent response functions can conveniently be derived from the time-averaged quasienergy. The variational criteria for the quasienergy determines the time-evolution of the wave-function parameters and the time-averaged time-dependent Hellmann--Feynman theorem allows an identification of response functions as derivatives of the quasienergy. The quasienergy therefore plays the same role as the usual energy in time-independent theory, and the same techniques can be used to obtain computationally tractable expressions for response properties, as for energy derivatives in time-independent theory. This includes the use of the variational Lagrangian technique for obtaining expressions for molecular properties in accord with the 2n+1 and 2n+2 rules. The derivation of frequency-dependent response properties becomes a simple extension of variational perturbation theory to a Fourier component variational perturbation theory. The generality and simplicity of this approach are illustrated by derivation of linear and higher-order response functions for both exact and approximate wave functions and for both variational and nonvariational wave functions. Examples of approximate models discussed in this article are coupled-cluster, self-consistent field, and second-order M{\o}ller--Plesset perturbation theory. A discussion of symmetry properties of the response functions and their relation to molecular properties is also given, with special attention to the calculation of transition- and excited-state properties. {\copyright} 1998 John Wiley \& Sons, Inc. Int J Quant Chem 68: 1--52, 1998},
	author = {Christiansen, Ove and J{\o}rgensen, Poul and H\"attig, Christof},
	date-added = {2020-11-18 08:47:43 +0100},
	date-modified = {2020-11-18 08:47:54 +0100},
	doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z},
	journal = {Int. J. Quantum Chem.},
	pages = {1--52},
	title = {Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy},
	volume = {68},
	year = {1998},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/%28SICI%291097-461X%281998%2968%3A1%3C1%3A%3AAID-QUA1%3E3.0.CO%3B2-Z},
	Bdsk-Url-2 = {https://doi.org/10.1002/(SICI)1097-461X(1998)68:1%3C1::AID-QUA1%3E3.0.CO;2-Z}}

@article{Goerigk_2010,
	author = {Goerigk, Lars and Grimme, Stefan},
	date-added = {2020-11-18 08:38:22 +0100},
	date-modified = {2020-11-18 08:41:51 +0100},
	doi = {10.1021/ct900489g},
	eprint = {https://doi.org/10.1021/ct900489g},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 26614324},
	pages = {107-126},
	title = {A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions -- Assessment of Common and Reparameterized (meta-)GGA Density Functionals},
	volume = {6},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct900489g}}

@article{Goerigk_2011b,
	author = {Goerigk, Lars and Grimme, Stefan},
	date-added = {2020-11-18 08:37:54 +0100},
	date-modified = {2020-11-18 08:38:08 +0100},
	doi = {10.1021/ct100466k},
	eprint = {https://doi.org/10.1021/ct100466k},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 26596152},
	pages = {291-309},
	title = {Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals---Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions},
	volume = {7},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct100466k}}

@article{Goerigk_2011a,
	abstract = {A thorough energy benchmark study of various density functionals (DFs) is carried out with the new GMTKN30 database for general main group thermochemistry{,} kinetics and noncovalent interactions [Goerigk and Grimme{,} J. Chem. Theor. Comput.{,} 2010{,} 6{,} 107; Goerigk and Grimme{,} J. Chem. Theor. Comput.{,} 2011{,} 7{,} 291]. In total{,} 47 DFs are investigated: two LDAs{,} 14 GGAs{,} three meta-GGAs{,} 23 hybrids and five double-hybrids. Besides the double-hybrids{,} also other modern approaches{,} i.e.{,} the M05 and M06 classes of functionals and range-separated hybrids{,} are tested. For almost all functionals{,} the new DFT-D3 correction is applied in order to consistently test the performance also for important noncovalent interactions; the parameters are taken from previous works or determined for the present study. Basis set and quadrature grid issues are also considered. The general aim of the study is to work out which functionals are generally well applicable and robust to describe the energies of molecules. In summary{,} we recommend on the GGA level the B97-D3 and revPBE-D3 functionals. The best meta-GGA is oTPSS-D3 although meta-GGAs represent in general no clear improvement compared to numerically simpler GGAs. Notably{,} the widely used B3LYP functional performs worse than the average of all tested hybrids and is also very sensitive to the application of dispersion corrections. We discourage its usage as a standard method without closer inspection of the results{,} as it still seems to be often done nowadays. Surprisingly{,} long-range corrected exchange functionals do in general not perform better than the corresponding standard hybrids. However{,} the ωB97X-D functional seems to be a promising method. The most robust hybrid is Zhao and Truhlar{'}s PW6B95 functional in combination with DFT-D3. If higher accuracy is required{,} double-hybrids should be applied. The corresponding DSD-BLYP-D3 and PWPB95-D3 variants are the most accurate and robust functionals of the entire study. Additional calculations with MP2 and and its spin-scaled variants SCS-MP2{,} S2-MP2 and SOS-MP2 revealed that double-hybrids in general outperform those. Only SCS-MP2 can be recommended{,} particularly for reaction energies. We suggest its usage when a large self-interaction error is expected that prohibits usage of double-hybrids. Perdews{'} metaphoric picture of Jacob{'}s Ladder for the classification of density functionals{'} performance could unbiasedly be confirmed with GMTKN30. We also show that there is no statistical correlation between a functional{'}s accuracy for atomization energies and the performance for chemically more relevant reaction energies.},
	author = {Goerigk, Lars and Grimme, Stefan},
	date-added = {2020-11-18 08:37:33 +0100},
	date-modified = {2020-11-18 08:38:11 +0100},
	doi = {10.1039/C0CP02984J},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {6670-6688},
	publisher = {The Royal Society of Chemistry},
	title = {A thorough benchmark of density functional methods for general main group thermochemistry{,} kinetics{,} and noncovalent interactions},
	volume = {13},
	year = {2011},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C0CP02984J}}

@article{Monkhorst_1977,
	abstract = {Abstract The cluster-expansion approach to the correlation problem, pioneered by Cocster, K{\"u}mmel, Cizek and Paldus, is extended to calculation of static and dynamic properties of many-fermion systems. Linear, inhomogeneous equations are obtained for properties of any order. A time-dependent formulation gives frequency-dependent properties, yielding excitation energies, transition probabilities, and (possibly) life times reminiscent of Green's function methods.},
	author = {Monkhorst, Hendrik J.},
	date-added = {2020-11-09 13:46:53 +0100},
	date-modified = {2020-11-09 13:47:02 +0100},
	doi = {https://doi.org/10.1002/qua.560120850},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.560120850},
	journal = {International Journal of Quantum Chemistry},
	pages = {421-432},
	title = {Calculation of properties with the coupled-cluster method},
	volume = {12},
	year = {1977},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.560120850},
	Bdsk-Url-2 = {https://doi.org/10.1002/qua.560120850}}

@article{Trofimo_1999,
	author = {Trofimov,A. B. and Stelter,G. and Schirmer,J.},
	date-added = {2020-11-09 09:11:45 +0100},
	date-modified = {2020-11-09 09:11:53 +0100},
	doi = {10.1063/1.480352},
	eprint = {https://doi.org/10.1063/1.480352},
	journal = {J. Chem. Phys.},
	pages = {9982-9999},
	title = {A consistent third-order propagator method for electronic excitation},
	volume = {111},
	year = {1999},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.480352}}

@misc{Eriksen_2021,
	archiveprefix = {arXiv},
	author = {Janus J. Eriksen},
	date-added = {2020-11-04 21:15:49 +0100},
	date-modified = {2020-11-04 21:15:58 +0100},
	eprint = {2010.12304},
	primaryclass = {physics.chem-ph},
	title = {The Shape of FCI to Come},
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	author = {Liu, Wenjian and Hoffmann, Mark R.},
	date-added = {2020-10-26 13:04:17 +0100},
	date-modified = {2020-10-26 13:04:17 +0100},
	doi = {10.1021/acs.jctc.5b01099},
	issn = {1549-9618},
	journal = {J. Chem. Theory Comput.},
	pages = {1169--1178},
	publisher = {American Chemical Society},
	title = {{iCI: Iterative CI toward full CI}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b01099}}

@article{Zhang_2020,
	author = {Zhang, Ning and Liu, Wenjian and Hoffmann, Mark R.},
	date-added = {2020-10-26 13:04:17 +0100},
	date-modified = {2020-10-26 13:04:17 +0100},
	doi = {10.1021/acs.jctc.9b01200},
	journal = {J. Chem. Theory Comput.},
	pages = {2296-2316},
	title = {Iterative Configuration Interaction with Selection},
	volume = {16},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b01200}}

@article{Koch_1994,
	author = {Koch,Henrik and Kobayashi,Rika and Sanchez de Mer{\'a}s,Alfredo and Jo/rgensen,Poul},
	date-added = {2020-10-26 10:14:31 +0100},
	date-modified = {2020-10-26 10:14:37 +0100},
	doi = {10.1063/1.466321},
	eprint = {https://doi.org/10.1063/1.466321},
	journal = {J. Chem. Phys.},
	pages = {4393-4400},
	title = {Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function},
	volume = {100},
	year = {1994},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.466321}}

@article{Stanton_1993,
	author = {Stanton,John F. and Bartlett,Rodney J.},
	date-added = {2020-10-26 10:12:44 +0100},
	date-modified = {2020-10-26 10:12:51 +0100},
	doi = {10.1063/1.464746},
	eprint = {https://doi.org/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},
	volume = {98},
	year = {1993},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.464746}}

@article{Scuseria_1988b,
	abstract = {A new implementation of the coupled cluster method including all single, double and triple excitations (designated CCSDT) has been developed and carefully tested. Applications to the molecular structures and harmonic vibrational frequencies of HF, OH−, N2 and CO are reported. CCSDT results are in close agreement with those obtained from the configuration interaction method including all single, double, triple and quadruple excitations (CISDTQ).},
	author = {Gustavo E. Scuseria and Henry F. Schaefer},
	date-added = {2020-10-26 10:02:58 +0100},
	date-modified = {2020-10-26 10:03:09 +0100},
	doi = {https://doi.org/10.1016/0009-2614(88)80110-6},
	issn = {0009-2614},
	journal = {Chemical Physics Letters},
	pages = {382 - 386},
	title = {A new implementation of the full CCSDT model for molecular electronic structure},
	volume = {152},
	year = {1988},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261488801106},
	Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(88)80110-6}}

@article{Scuseria_1989,
	author = {Scuseria,Gustavo E. and Schaefer,Henry F.},
	date-added = {2020-10-26 09:04:40 +0100},
	date-modified = {2020-10-26 09:04:46 +0100},
	doi = {10.1063/1.455827},
	eprint = {https://doi.org/10.1063/1.455827},
	journal = {J. Chem. Phys.},
	pages = {3700-3703},
	title = {Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?},
	volume = {90},
	year = {1989},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.455827}}

@article{Scuseria_1988a,
	author = {Scuseria,Gustavo E. and Janssen,Curtis L. and Schaefer,Henry F.},
	date-added = {2020-10-26 09:04:10 +0100},
	date-modified = {2020-10-26 10:03:17 +0100},
	doi = {10.1063/1.455269},
	eprint = {https://doi.org/10.1063/1.455269},
	journal = {J. Chem. Phys.},
	pages = {7382-7387},
	title = {An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations},
	volume = {89},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.455269}}

@inbook{Cizek_1969,
	author = {J. Cizek},
	date-added = {2020-10-26 08:59:18 +0100},
	date-modified = {2020-10-26 09:03:32 +0100},
	doi = {10.1002/9780470143599},
	editor = {P. C. Hariharan},
	pages = {35},
	publisher = {Wiley Interscience, New York},
	title = {Advances in Chemical Physics},
	volume = {14},
	year = {1969},
	Bdsk-Url-1 = {https://doi.org/10.1002/9780470143599}}

@book{CramerBook,
	author = {C. J. Cramer},
	date-added = {2020-10-26 08:50:25 +0100},
	date-modified = {2020-10-26 08:50:25 +0100},
	keywords = {qmech},
	publisher = {Wiley},
	title = {Essentials of Computational Chemistry: Theories and Models},
	year = {2004}}

@article{Pitonak_2009,
	abstract = {Abstract Scaled MP3 interaction energies calculated as a sum of MP2/CBS (complete basis set limit) interaction energies and scaled third-order energy contributions obtained in small or medium size basis sets agree very closely with the estimated CCSD(T)/CBS interaction energies for the 22 H-bonded, dispersion-controlled and mixed non-covalent complexes from the S22 data set. Performance of this so-called MP2.5 (third-order scaling factor of 0.5) method has also been tested for 33 nucleic acid base pairs and two stacked conformers of porphine dimer. In all the test cases, performance of the MP2.5 method was shown to be superior to the scaled spin-component MP2 based methods, e.g. SCS--MP2, SCSN--MP2 and SCS(MI)--MP2. In particular, a very balanced treatment of hydrogen-bonded compared to stacked complexes is achieved with MP2.5. The main advantage of the approach is that it employs only a single empirical parameter and is thus biased by two rigorously defined, asymptotically correct ab-initio methods, MP2 and MP3. The method is proposed as an accurate but computationally feasible alternative to CCSD(T) for the computation of the properties of various kinds of non-covalently bound systems.},
	author = {Pito{\v n}{\'a}k, Michal and Neogr{\'a}dy, Pavel and {\v C}ern{\'y}, Ji{\v r}{\'\i} and Grimme, Stefan and Hobza, Pavel},
	date-added = {2020-09-08 20:46:45 +0200},
	date-modified = {2020-09-08 20:46:53 +0200},
	doi = {10.1002/cphc.200800718},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.200800718},
	journal = {ChemPhysChem},
	keywords = {benchmark calculations, complete basis set limit, DNA nucleic acid, molecular interactions, porphine},
	pages = {282--289},
	title = {Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data},
	volume = {10},
	year = {2009},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/cphc.200800718},
	Bdsk-Url-2 = {https://doi.org/10.1002/cphc.200800718}}

@misc{Applencourt_2018,
	archiveprefix = {arXiv},
	author = {Thomas Applencourt and Kevin Gasperich and Anthony Scemama},
	date-added = {2020-09-07 22:30:24 +0200},
	date-modified = {2020-09-07 22:30:24 +0200},
	eprint = {1812.06902},
	primaryclass = {physics.chem-ph},
	title = {Spin adaptation with determinant-based selected configuration interaction},
	year = {2018}}

@article{Page_2003,
	author = {Page, Christopher S. and Olivucci, Massimo},
	date-added = {2020-09-07 14:08:10 +0200},
	date-modified = {2020-09-07 14:08:15 +0200},
	doi = {10.1002/jcc.10145},
	issn = {1096-987X},
	journal = {J. Comput. Chem.},
	keywords = {second-order perturbation-theory, electronically excited state, potential energy surface, geometry optimization, conical intersection},
	pages = {298--309},
	publisher = {Wiley Subscription Services, Inc., A Wiley Company},
	title = {Ground and Excited State CASPT2 Geometry Optimizations of Small Organic Molecules},
	volume = {24},
	year = {2003},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.10145}}

@article{Kannar_2014,
	author = {K{\'a}nn{\'a}r, D{\'a}niel and Szalay, P{\'e}ter G.},
	date-added = {2020-09-07 14:07:47 +0200},
	date-modified = {2020-09-07 14:07:55 +0200},
	doi = {10.1021/ct500495n},
	eprint = {http://dx.doi.org/10.1021/ct500495n},
	journal = {J. Chem. Theory Comput.},
	pages = {3757-3765},
	title = {Benchmarking Coupled Cluster Methods on Valence Singlet Excited States},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct500495n}}

@article{Tuna_2016,
	author = {Tuna, Deniz and Lu, You and Koslowski, Axel and Thiel, Walter},
	date-added = {2020-09-07 14:06:23 +0200},
	date-modified = {2020-09-07 14:06:29 +0200},
	doi = {10.1021/acs.jctc.6b00403},
	eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00403},
	journal = {J. Chem. Theory Comput.},
	pages = {4400--4422},
	title = {Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks of Electronically Excited States},
	volume = {12},
	year = {2016},
	Bdsk-File-1 = { },
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00403}}

@article{Bousquet_2013,
	author = {Bousquet, Diane and Fukuda, Ryoichi and Maitarad, Phornphimon and Jacquemin, Denis and Ciofini, Ilaria and Adamo, Carlo and Ehara, Masahiro},
	date-added = {2020-09-07 14:06:07 +0200},
	date-modified = {2020-09-07 14:06:13 +0200},
	doi = {10.1021/ct400097b},
	eprint = {http://pubs.acs.org/doi/pdf/10.1021/ct400097b},
	journal = {J. Chem. Theory Comput.},
	pages = {2368-2379},
	title = {Excited-State Geometries of Heteroaromatic Compounds: A Comparative TD-DFT and SAC-CI Study},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct400097b},
	Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct400097b}}

@article{Tajti_2016,
	author = {Tajti, Attila and Szalay, P{\'e}ter G.},
	date-added = {2020-09-07 14:04:00 +0200},
	date-modified = {2020-09-07 14:04:11 +0200},
	doi = {10.1021/acs.jctc.6b00723},
	eprint = {https://doi.org/10.1021/acs.jctc.6b00723},
	journal = {J. Chem. Theory Comput.},
	pages = {5477--5482},
	title = {Investigation of the Impact of Different Terms in the Second Order Hamiltonian on Excitation Energies of Valence and Rydberg States},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00723}}

@article{Tajti_2018,
	author = {Tajti, Attila and Stanton, John F. and Matthews, Devin A. and Szalay, P{\'e}ter G.},
	date-added = {2020-09-07 14:04:00 +0200},
	date-modified = {2020-09-07 14:04:09 +0200},
	doi = {10.1021/acs.jctc.8b00681},
	eprint = {https://doi.org/10.1021/acs.jctc.8b00681},
	journal = {J. Chem. Theory Comput.},
	pages = {5859--5869},
	title = {Accuracy of Coupled Cluster Excited State Potential Energy Surfaces},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00681}}

@article{Tajti_2019,
	author = {Tajti, Attila and Szalay, P{\'e}ter G.},
	date-added = {2020-09-07 14:04:00 +0200},
	date-modified = {2020-09-07 14:04:06 +0200},
	doi = {10.1021/acs.jctc.9b00676},
	eprint = {https://doi.org/10.1021/acs.jctc.9b00676},
	journal = {J. Chem. Theory Comput.},
	pages = {5523--5531},
	title = {Accuracy of Spin-Component-Scaled CC2 Excitation Energies and Potential Energy Surfaces},
	volume = {15},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00676}}

@article{Shiozaki_2011,
	author = {Shiozaki, Toru and Gy{\H o}rffy, Werner and Celani, Paolo and Werner, Hans-Joachim},
	date-added = {2020-09-07 13:55:17 +0200},
	date-modified = {2020-09-07 13:55:17 +0200},
	doi = {10.1063/1.3633329},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {081106},
	shorttitle = {Communication},
	title = {Communication: {{Extended}} Multi-State Complete Active Space Second-Order Perturbation Theory: {{Energy}} and Nuclear Gradients},
	volume = {135},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3633329}}

@article{Christiansen_1996b,
	author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
	date-added = {2020-09-07 13:54:50 +0200},
	date-modified = {2020-09-07 13:54:56 +0200},
	doi = {10.1063/1.472007},
	eprint = {http://dx.doi.org/10.1063/1.472007},
	journal = {J. Chem. Phys.},
	pages = {1451--1459},
	title = {Perturbative Triple Excitation Corrections to Coupled Cluster Singles and Doubles Excitation Energies},
	volume = {105},
	year = {1996},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.472007}}

@article{Krauter_2013,
	author = {Krauter, Caroline M. and Pernpointner, Markus and Dreuw, Andreas},
	date-added = {2020-09-07 13:51:50 +0200},
	date-modified = {2020-09-07 13:52:12 +0200},
	doi = {http://dx.doi.org/10.1063/1.4776675},
	journal = {J. Chem. Phys.},
	pages = {044107},
	title = {Application of the Scaled-Opposite-Spin Approximation to Algebraic Diagrammatic Construction Schemes of Second Order},
	volume = {138},
	year = {2013},
	Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/138/4/10.1063/1.4776675},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4776675}}

@article{Dutta_2018,
	author = {Dutta, Achintya Kumar and Nooijen, Marcel and Neese, Frank and Izs{\'a}k, R{\'o}bert},
	date-added = {2020-09-07 13:51:31 +0200},
	date-modified = {2020-09-07 13:51:38 +0200},
	doi = {10.1021/acs.jctc.7b00802},
	eprint = {https://doi.org/10.1021/acs.jctc.7b00802},
	journal = {J. Chem. Theory Comput.},
	pages = {72--91},
	title = {Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00802}}

@article{Neese_2012,
	abstract = {Abstract ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry},
	author = {Frank Neese},
	date-added = {2020-09-07 13:51:05 +0200},
	date-modified = {2020-09-07 13:51:11 +0200},
	doi = {10.1002/wcms.81},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.81},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {73--78},
	title = {The ORCA Program System},
	volume = {2},
	year = {2012},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.81},
	Bdsk-Url-2 = {https://dx.doi.org/10.1002/wcms.81}}

@article{Prochnow_2010,
	author = {Prochnow, Eric and Harding, Michael E. and Gauss, J{\"u}rgen},
	date-added = {2020-09-07 13:50:37 +0200},
	date-modified = {2020-09-07 13:50:54 +0200},
	doi = {10.1021/ct1002016},
	eprint = {https://doi.org/10.1021/ct1002016},
	journal = {J. Chem. Theory Comput.},
	pages = {2339--2347},
	title = {Parallel Calculation of CCSDT and Mk-MRCCSDT Energies},
	volume = {6},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct1002016}}

@article{Watts_1996b,
	author = {John D. Watts and Rodney J. Bartlett},
	date-added = {2020-09-07 13:49:46 +0200},
	date-modified = {2020-09-07 13:50:03 +0200},
	doi = {https://doi.org/10.1016/0009-2614(96)00708-7},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {581--588},
	title = {Iterative and Non-Iterative Triple Excitation Corrections in Coupled-Cluster Methods for Excited Electronic States: the EOM-CCSDT-3 and EOM-CCSD($\tilde{T}$) Methods},
	volume = {258},
	year = {1996},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261496007087},
	Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(96)00708-7}}

@article{Krylov_2013,
	author = {Krylov, Anna I. and Gill, Peter M.W.},
	date-added = {2020-09-07 13:46:02 +0200},
	date-modified = {2020-09-07 13:46:09 +0200},
	doi = {10.1002/wcms.1122},
	issn = {1759-0884},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {317--326},
	publisher = {John Wiley & Sons, Inc.},
	title = {Q-Chem: an Engine for Innovation},
	volume = {3},
	year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1122}}

@article{Stanton_1995c,
	author = {Stanton,John F. and Gauss,J{\"u}rgen},
	date-added = {2020-09-07 13:37:18 +0200},
	date-modified = {2020-09-07 13:37:27 +0200},
	doi = {10.1063/1.469817},
	eprint = {https://doi.org/10.1063/1.469817},
	journal = {J. Chem. Phys.},
	pages = {1064--1076},
	title = {Perturbative Treatment of the Similarity Transformed Hamiltonian in Equation-of-Motion Coupled-Cluster Approximations},
	volume = {103},
	year = {1995},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.469817}}

@misc{Turbomole,
	date-added = {2020-09-07 13:22:11 +0200},
	date-modified = {2020-09-07 13:22:11 +0200},
	title = {TURBOMOLE V7.3 2018, a development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007, TURBOMOLE GmbH, since 2007; available from {\tt http://www.turbomole.com} (accessed 13 June 2016).}}

@article{Kucharski_1992,
	author = {Kucharski, S. A. and Bartlett, R. J.},
	date-added = {2020-09-07 10:18:47 +0200},
	date-modified = {2020-09-07 10:18:47 +0200},
	doi = {10.1063/1.463930},
	journal = {J. Chem. Phys.},
	pages = {4282},
	title = {The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method},
	volume = {97},
	year = {1992},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.463930}}

@article{Oliphant_1991,
	author = {Oliphant, N. and Adamowicz, L.},
	date-added = {2020-09-07 10:18:32 +0200},
	date-modified = {2020-09-07 10:18:32 +0200},
	doi = {10.1063/1.461534},
	journal = {J. Chem. Phys.},
	pages = {6645},
	title = {Coupled-Cluster Method Truncated at Quadruples},
	volume = {95},
	year = {1991},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.461534}}

@article{Shi11,
	abstract = {The potential energy curves (PECs) of eight low-lying electronic states (X2Σ+, A2Π, B2Σ+, a4Σ+, D2Π, E2Σ+, 12Σ− and F2Δ) of the CN radical have been studied using the ab initio quantum chemical method. The calculations have been performed using the complete active space self-consistent field (CASSCF) method followed by the valence internally contracted multireference configuration interaction (MRCI) approach in combination with the correlation-consistent basis sets of Dunning and co-workers. The effects on the PECs by the core--valence correlation and relativistic corrections are taken into account. The way to consider the relativistic correction is to use the second-order Douglas--Kroll Hamiltonian approximation. The core--valence correlation correction calculations are performed with the cc-pCVQZ basis set. The relativistic correction is carried out at the level of cc-pV5Z basis set. In order to obtain more reliable results, the PECs determined by the MRCI calculations are also corrected for size-extensivity errors by means of the Davidson modification (MRCI+Q). The PECs are extrapolated to the complete basis set (CBS) limit by the total-energy extrapolation scheme. With these PECs, the spectroscopic parameters (Te, Re, ωe, ωexe, ωeуe, Be, αe and γe) are determined and compared with those reported in the literature. Finally, with the PECs obtained by the MRCI+Q/CV+DK+Q5 calculations, the complete vibrational states are computed for the eight electronic states by solving the ro-vibrational Schr{\"o}dinger equation for the non-rotating radical, and the vibrational levels and inertial rotation and centrifugal distortion constants of the first 11 vibrational states are reported, which agree favorably with the available experimental data. The spectroscopic parameters of 12Σ− and F2Δ electronic states obtained by the MRCI+Q/CV+DK+Q5 calculations should be good predictions for future laboratory experiments.},
	author = {De-heng Shi and Wen-tao Li and Jin-feng Sun and Zun-lue Zhu},
	date-added = {2020-09-07 10:11:41 +0200},
	date-modified = {2020-09-07 10:11:41 +0200},
	doi = {https://doi.org/10.1016/j.jqsrt.2011.06.002},
	issn = {0022-4073},
	journal = {J. Quant. Spectrosc. Radiat. Transf.},
	keywords = {Core--valence correlation correction, Relativistic correction, Molecular constant, Basis set extrapolation, Spectroscopic parameter},
	pages = {2335--2346},
	title = {MRCI Study on Spectroscopic and Molecular Properties of Several Low-Lying Electronic States of the CN Radical},
	volume = {112},
	year = {2011},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0022407311002147},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jqsrt.2011.06.002}}

@article{Finley_1998,
	abstract = {An extension of the multiconfigurational second-order perturbation approach \{CASPT2\} is suggested, where several electronic states are coupled at second order via an effective-Hamiltonian approach. The method has been implemented into the MOLCAS-4 program system, where it will replace the single-state \{CASPT2\} program. The accuracy of the method is illustrated through calculations of the ionic-neutral avoided crossing in the potential curves for LiF and of the valence-Rydberg mixing in the V-state of the ethylene molecule. },
	author = {James Finley and Per-{\AA}ke Malmqvist and Bj{\"o}rn O. Roos and Luis Serrano-Andr{\'e}s},
	date-added = {2020-09-07 10:11:08 +0200},
	date-modified = {2020-09-07 10:11:14 +0200},
	doi = {https://doi.org/10.1016/S0009-2614(98)00252-8},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {299--306},
	title = {The Multi-State CASPT2 Method},
	volume = {288},
	year = {1998},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261498002528},
	Bdsk-Url-2 = {https://doi.org/10.1016/S0009-2614(98)00252-8}}

@article{molpro,
	abstract = {Abstract Molpro (available at http://www.molpro.net) is a general-purpose quantum chemical program. The original focus was on high-accuracy wave function calculations for small molecules, but using local approximations combined with explicit correlation treatments, highly accurate coupled-cluster calculations are now possible for molecules with up to approximately 100 atoms. Recently, multireference correlation treatments were also made applicable to larger molecules. Furthermore, an efficient implementation of density functional theory is available. {\copyright} 2011 John Wiley \& Sons, Ltd. This article is categorized under: Software > Quantum Chemistry},
	author = {Werner, Hans-Joachim and Knowles, Peter J. and Knizia, Gerald and Manby, Frederick R. and Sch{\"u}tz, Martin},
	date-added = {2020-09-07 10:09:43 +0200},
	date-modified = {2020-09-07 10:09:43 +0200},
	doi = {10.1002/wcms.82},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.82},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {242-253},
	title = {Molpro: a general-purpose quantum chemistry program package},
	volume = {2},
	year = {2011},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.82},
	Bdsk-Url-2 = {https://doi.org/10.1002/wcms.82}}

@article{Goerigk_2010a,
	author = {Goerigk, L. and Grimme, S.},
	date-added = {2020-09-07 09:29:41 +0200},
	date-modified = {2020-09-07 09:29:50 +0200},
	journal = {J. Chem. Phys.},
	pages = {184103},
	title = {Assessment of TD-DFT Methods and of Various Spin Scaled CIS$_n$D and CC2 Versions for the Treatment of Low-Lying Valence Excitations of Large Organic Dyes},
	volume = {132},
	year = 2010}

@article{Hellweg_2008,
	author = {Hellweg, A. and Gr\"un, S. A. and H\"attig, C.},
	date-added = {2020-09-07 09:29:02 +0200},
	date-modified = {2020-09-07 09:29:08 +0200},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {4119--4127},
	title = {Benchmarking the Performance of Spin-Component Scaled CC2 in Ground and Electronically Excited States},
	volume = {10},
	year = {2008}}

@article{Nooijen_1997,
	author = {Marcel Nooijen and Rodney J. Bartlett},
	date-added = {2020-09-07 09:28:19 +0200},
	date-modified = {2020-09-07 09:28:26 +0200},
	doi = {10.1063/1.474000},
	eprint = {https://doi.org/10.1063/1.474000},
	journal = {J. Chem. Phys.},
	pages = {6441-6448},
	title = {A New Method for Excited States: Similarity Transformed Equation-Of-Motion Coupled-Cluster Theory},
	volume = {106},
	year = {1997},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.474000}}

@article{Prascjer_2010,
	author = {Prascjer, B. P. and Woon, D. E. and Peterson, K. A. and Dunning, T. H. and Wilson, A. K.},
	date-added = {2020-09-07 09:26:53 +0200},
	date-modified = {2020-09-07 09:28:01 +0200},
	journal = {Theor. Chem. Acc.},
	pages = {69--82},
	title = {Gaussian Basis Sets for use in Correlated Molecular Calculations. VII. Valence, Core-valence, and Scalar Relativistic Basis Sets for Li, Be, Na, and Mg},
	volume = {128},
	year = {2010}}

@article{Rolik_2013,
	author = {Zolt{\'a}n Rolik and L{\'o}r{\'a}nt Szegedy and Istv{\'a}n Ladj{\'a}nszki and Bence Lad{\'o}czki and Mih{\'a}ly K{\'a}llay},
	date-added = {2020-09-07 09:26:23 +0200},
	date-modified = {2020-09-07 09:26:30 +0200},
	doi = {10.1063/1.4819401},
	eprint = {https://doi.org/10.1063/1.4819401},
	journal = {J. Chem. Phys.},
	pages = {094105},
	title = {An Efficient Linear-Scaling CCSD(T) Method Based on Local Natural Orbitals},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4819401}}

@misc{Gaussian16,
	author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox},
	date-added = {2020-09-07 09:26:11 +0200},
	date-modified = {2020-09-07 09:26:11 +0200},
	note = {Gaussian Inc. Wallingford CT},
	title = {Gaussian 16 {R}evision {A}.03},
	year = {2016}}

@misc{cfour,
	date-added = {2020-09-07 09:25:53 +0200},
	date-modified = {2020-09-07 09:25:53 +0200},
	note = {CFOUR, Coupled-Cluster techniques for Computational Chemistry, a quantum-chemical program package by J.F. Stanton, J. Gauss, L. Cheng, M.E. Harding, D.A. Matthews, P.G. Szalay with contributions from A.A. Auer, R.J. Bartlett, U. Benedikt, C. Berger, D.E. Bernholdt, Y.J. Bomble, O. Christiansen, F. Engel, R. Faber, M. Heckert, O. Heun, M. Hilgenberg, C. Huber, T.-C. Jagau, D. Jonsson, J. Jus{\'e}lius, T. Kirsch, K. Klein, W.J. Lauderdale, F. Lipparini, T. Metzroth, L.A. M{\"u}ck, D.P. O'Neill, D.R. Price, E. Prochnow, C. Puzzarini, K. Ruud, F. Schiffmann, W. Schwalbach, C. Simmons, S. Stopkowicz, A. Tajti, J. V{\'a}zquez, F. Wang, J.D. Watts and the integral packages MOLECULE (J. Alml{\"o}f and P.R. Taylor), PROPS (P.R. Taylor), ABACUS (T. Helgaker, H.J. Aa. Jensen, P. J{\o}rgensen, and J. Olsen), and ECP routines by A. V. Mitin and C. van W{\"u}llen. For the current version, see http://www.cfour.de.}}

@article{Fang_2014,
	author = {Fang, Changfeng and Oruganti, Baswanth and Durbeej, Bo},
	date-added = {2020-09-07 09:09:06 +0200},
	date-modified = {2020-09-07 09:09:17 +0200},
	doi = {10.1021/jp501974p},
	eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp501974p},
	journal = {J. Phys. Chem. A},
	pages = {4157--4171},
	title = {How Method-Dependent Are Calculated Differences Between Vertical, Adiabatic and 0-0 Excitation Energies?},
	volume = {118},
	year = {2014},
	Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/jp501974p},
	Bdsk-Url-2 = {http://dx.doi.org/10.1021/jp501974p}}

@article{Goerigk_2017,
	abstract = {We present the GMTKN55 benchmark database for general main group thermochemistry{,} kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 [Goerigk and Grimme J. Chem. Theory Comput.{,} 2011{,} 7{,} 291]{,} it allows assessment across a larger variety of chemical problems---with 13 new benchmark sets being presented for the first time---and it also provides reference values of significantly higher quality for most sets. GMTKN55 comprises 1505 relative energies based on 2462 single-point calculations and it is accessible to the user community via a dedicated website. Herein{,} we demonstrate the importance of better reference values{,} and we re-emphasise the need for London-dispersion corrections in density functional theory (DFT) treatments of thermochemical problems{,} including Minnesota methods. We assessed 217 variations of dispersion-corrected and -uncorrected density functional approximations{,} and carried out a detailed analysis of 83 of them to identify robust and reliable approaches. Double-hybrid functionals are the most reliable approaches for thermochemistry and noncovalent interactions{,} and they should be used whenever technically feasible. These are{,} in particular{,} DSD-BLYP-D3(BJ){,} DSD-PBEP86-D3(BJ){,} and B2GPPLYP-D3(BJ). The best hybrids are ωB97X-V{,} M052X-D3(0){,} and ωB97X-D3{,} but we also recommend PW6B95-D3(BJ) as the best conventional global hybrid. At the meta-generalised-gradient (meta-GGA) level{,} the SCAN-D3(BJ) method can be recommended. Other meta-GGAs are outperformed by the GGA functionals revPBE-D3(BJ){,} B97-D3(BJ){,} and OLYP-D3(BJ). We note that many popular methods{,} such as B3LYP{,} are not part of our recommendations. In fact{,} with our results we hope to inspire a change in the user community{'}s perception of common DFT methods. We also encourage method developers to use GMTKN55 for cross-validation studies of new methodologies.},
	author = {Goerigk, Lars and Hansen, Andreas and Bauer, Christoph and Ehrlich, Stephan and Najibi, Asim and Grimme, Stefan},
	date-added = {2020-09-07 08:57:06 +0200},
	date-modified = {2020-09-07 08:57:12 +0200},
	doi = {10.1039/C7CP04913G},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {32184-32215},
	publisher = {The Royal Society of Chemistry},
	title = {A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry{,} kinetics and noncovalent interactions},
	volume = {19},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C7CP04913G}}

@article{Gould_2018b,
	abstract = {The GMTKN55 benchmarking protocol introduced by [Goerigk et al.{,} Phys. Chem. Chem. Phys.{,} 2017{,} 19{,} 32184] allows comprehensive analysis and ranking of density functional approximations with diverse chemical behaviours. But this comprehensiveness comes at a cost: GMTKN55{'}s 1500 benchmarking values require energies for around 2500 systems to be calculated{,} making it a costly exercise. This manuscript introduces three subsets of GMTKN55{,} consisting of 30{,} 100 and 150 systems{,} as `diet' substitutes for the full database. The subsets are chosen via a stochastic genetic approach{,} and consequently can reproduce key results of the full GMTKN55 database{,} including ranking of approximations. Some results are also included for the recent MGCDB84 database.},
	author = {Gould, Tim},
	date-added = {2020-09-07 08:52:32 +0200},
	date-modified = {2020-09-07 08:52:52 +0200},
	doi = {10.1039/C8CP05554H},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {27735-27739},
	publisher = {The Royal Society of Chemistry},
	title = {`Diet GMTKN55' offers accelerated benchmarking through a representative subset approach},
	volume = {20},
	year = {2018},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C8CP05554H}}

@article{Benali_2020,
	author = {Anouar Benali and Kevin Gasperich and Kenneth D. Jordan and Thomas Applencourt and Ye Luo and M. Chandler Bennett and Jaron T. Krogel and Luke Shulenburger and Paul R. C. Kent and Pierre-Fran{\c c}ois Loos and Anthony Scemama and Michel Caffarel},
	date-added = {2020-09-04 10:00:38 +0200},
	date-modified = {2020-11-19 10:12:43 +0100},
	doi = {10.1063/5.0021036},
	journal = {J. Chem. Phys.},
	pages = {184111},
	title = {Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0021036}}

@article{Li_2020,
	author = {Li, Junhao and Yao, Yuan and Holmes, Adam A. and Otten, Matthew and Sun, Qiming and Sharma, Sandeep and Umrigar, C. J.},
	date-added = {2020-09-04 09:50:25 +0200},
	date-modified = {2020-09-04 09:50:32 +0200},
	doi = {10.1103/PhysRevResearch.2.012015},
	journal = {Phys. Rev. Research},
	numpages = {6},
	pages = {012015},
	publisher = {American Physical Society},
	title = {Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer},
	volume = {2},
	year = {2020},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevResearch.2.012015},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevResearch.2.012015}}

@misc{Yao_2020,
	archiveprefix = {arXiv},
	author = {Yuan Yao and Emmanuel Giner and Junhao Li and Julien Toulouse and C. J. Umrigar},
	date-added = {2020-09-04 09:49:40 +0200},
	date-modified = {2020-09-04 09:49:50 +0200},
	eprint = {2004.10059},
	primaryclass = {physics.chem-ph},
	title = {Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method},
	year = {2020}}

@article{Send_2011a,
	abstract = { We compile a 109-membered benchmark set of adiabatic excitation energies (AEEs) from high-resolution gas-phase experiments. Our data set includes a variety of organic chromophores with up to 46 atoms, radicals, and inorganic transition metal compounds. Many of the 91 molecules in our set are relevant to atmospheric chemistry, photovoltaics, photochemistry, and biology. The set samples valence, Rydberg, and ionic states of various spin multiplicities. As opposed to vertical excitation energies, AEEs are rigorously defined by energy differences of vibronic states, directly observable, and insensitive to errors in equilibrium structures. We supply optimized ground state and excited state structures, which allows fast and convenient evaluation of AEEs with two single-point energy calculations per system. We apply our benchmark set to assess the performance of time-dependent density functional theory using common semilocal functionals and the configuration interaction singles method. Hybrid functionals such as B3LYP and PBE0 yield the best results, with mean absolute errors around 0.3 eV. We also investigate basis set convergence and correlations between different methods and between the magnitude of the excited state relaxation energy and the AEE error. A smaller, 15-membered subset of AEEs is introduced and used to assess the correlated wave function methods CC2 and ADC(2). These methods improve upon hybrid TDDFT for systems with single-reference ground states but perform less well for radicals and small-gap transition metal compounds. None of the investigated methods reaches ``chemical accuracy'' of 0.05 eV in AEEs. },
	author = {Send, Robert and K{\"u}hn, Michael and Furche, Filipp},
	date-added = {2020-09-04 09:11:20 +0200},
	date-modified = {2020-09-04 09:11:44 +0200},
	doi = {10.1021/ct200272b},
	journal = {J. Chem. Theory Comput.},
	pages = {2376-2386},
	title = {Assessing Excited State Methods by Adiabatic Excitation Energies},
	volume = {7},
	year = {2011},
	Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/ct200272b},
	Bdsk-Url-2 = {http://dx.doi.org/10.1021/ct200272b}}

@article{Winter_2013,
	abstract = {In the present study a benchmark set of medium-sized and large aromatic organic molecules with 10--78 atoms is presented. For this test set 0--0 transition energies measured in supersonic jets are compared to those calculated with DFT and the B3LYP functional{,} ADC(2){,} CC2 and the spin-scaled CC2 variants SOS-CC2 and SCS-CC2. Geometries of the ground and excited states have been optimized with these methods in polarized triple zeta basis sets. Zero-point vibrational corrections have been calculated with the same methods and basis sets. In addition the energies have been corrected by single point calculations with a triple zeta basis augmented with diffuse functions{,} aug-cc-pVTZ. The deviations of the theoretical results from experimental electronic origins{,} which have all been measured in the gas phase with high-resolution techniques{,} were evaluated. The accuracy of SOS-CC2 is comparable to that of unscaled CC2{,} whereas ADC(2) has slightly larger errors. The lowest errors were found for SCS-CC2. All correlated wave function methods provide significantly better results than DFT with the B3LYP functional. The effects of the energy corrections from the augmented basis set and the method-consistent calculation of the zero-point vibrational corrections are small. With this benchmark set reliable reference data for 0--0 transition energies for larger organic chromophores are available that can be used to benchmark the accuracy of other quantum chemical methods such as new DFT functionals or semi-empirical methods for excitation energies and structures and thereby augments available benchmark sets augments present benchmark sets which include mainly smaller molec},
	author = {Winter, Nina O. C. and Graf, Nora K. and Leutwyler, Samuel and H{\"a}ttig, Christof},
	date-added = {2020-09-04 09:09:39 +0200},
	date-modified = {2020-09-04 09:09:45 +0200},
	doi = {10.1039/C2CP42694C},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {6623-6630},
	publisher = {The Royal Society of Chemistry},
	title = {Benchmarks for 0--0 Transitions of Aromatic Organic Molecules: DFT/B3LYP{,} ADC(2){,} CC2{,} SOS-CC2 and SCS-CC2 Compared to High-resolution Gas-Phase Data},
	volume = {15},
	year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/C2CP42694C}}

@article{Kohn_2003,
	author = {K{\"o}hn, Andreas and H{\"a}ttig, Christof},
	date-added = {2020-09-04 09:09:07 +0200},
	date-modified = {2020-09-04 09:09:17 +0200},
	doi = {http://dx.doi.org/10.1063/1.1597635},
	journal = {J. Chem. Phys.},
	pages = {5021--5036},
	title = {Analytic Gradients for Excited States in the Coupled-Cluster Model CC2 Employing the Resolution-Of-The-Identity Approximation},
	volume = {119},
	year = {2003},
	Bdsk-Url-1 = {http://scitation.aip.org/content/aip/journal/jcp/119/10/10.1063/1.1597635},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.1597635}}

@article{Schriber_2017,
	author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
	date-added = {2020-09-03 21:56:17 +0200},
	date-modified = {2020-09-03 21:56:17 +0200},
	doi = {10.1021/acs.jctc.7b00725},
	journal = {J. Chem. Theory Comput.},
	publisher = {American Chemical Society},
	title = {{Adaptive Configuration Interaction for Computing Challenging Electronic Excited States with Tunable Accuracy}},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00725}}

@article{Li_2018,
	author = {J. Li and M. Otten and A. A. Holmes and S. Sharma and C. J. Umrigar},
	date-added = {2020-09-03 21:55:13 +0200},
	date-modified = {2020-09-03 21:55:13 +0200},
	doi = {10.1063/1.5055390},
	journal = {J. Chem. Phys.},
	pages = {214110},
	title = {Fast semistochastic heat-bath configuration interaction},
	volume = {149},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5055390}}

@article{Coe_2014,
	author = {Coe, J.P. and Murphy, P. and Paterson, M.J.},
	date-added = {2020-09-03 21:55:04 +0200},
	date-modified = {2020-09-03 21:55:04 +0200},
	doi = {10.1016/j.cplett.2014.04.050},
	file = {/Users/loos/Zotero/storage/69HR6V3N/Coe14.pdf},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	pages = {46-52},
	shorttitle = {Applying {{Monte Carlo}} Configuration Interaction to Transition Metal Dimers},
	title = {Applying {{Monte Carlo}} Configuration Interaction to Transition Metal Dimers: {{Exploring}} the Balance between Static and Dynamic Correlation},
	volume = {604},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1016/j.cplett.2014.04.050}}

@article{Coe_2018,
	author = {J. P. Coe},
	date-added = {2020-09-03 21:55:04 +0200},
	date-modified = {2020-09-03 21:55:04 +0200},
	doi = {10.1021/acs.jctc.8b00849},
	journal = {J. Chem. Theory Comput.},
	pages = {5739},
	title = {Machine Learning Configuration Interaction},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00849}}

@article{Dash_2019,
	author = {Dash, Monika and Feldt, Jonas and Moroni, Saverio and Scemama, Anthony and Filippi, Claudia},
	date-added = {2020-09-03 21:54:25 +0200},
	date-modified = {2020-09-03 21:54:25 +0200},
	doi = {10.1021/acs.jctc.9b00476},
	issn = {1549-9618},
	journal = {J. Chem. Theory Comput.},
	pages = {4896--4906},
	publisher = {American Chemical Society},
	title = {{Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries}},
	volume = {15},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00476}}

@article{Tubman_2016,
	author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and {Head-Gordon}, Martin and Whaley, K. Birgitta},
	date-added = {2020-09-03 21:52:47 +0200},
	date-modified = {2020-09-03 21:52:47 +0200},
	doi = {10.1063/1.4955109},
	file = {/Users/loos/Zotero/storage/VDKR3CTF/Tubman16.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {044112},
	title = {A Deterministic Alternative to the Full Configuration Interaction Quantum {{Monte Carlo}} Method},
	volume = {145},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4955109}}

@misc{Tubman_2018,
	archiveprefix = {arXiv},
	author = {Norm M. Tubman and Daniel S. Levine and Diptarka Hait and Martin Head-Gordon and K. Birgitta Whaley},
	date-added = {2020-09-03 21:52:47 +0200},
	date-modified = {2020-09-03 21:52:47 +0200},
	eprint = {1808.02049},
	primaryclass = {cond-mat.str-el},
	title = {An efficient deterministic perturbation theory for selected configuration interaction methods},
	year = {2018}}

@article{Tubman_2020,
	author = {Tubman, N. M. and Freeman, C. D. and Levine, D. S. and Hait, D. and Head-Gordon, M. and Whaley, K. B.},
	date-added = {2020-09-03 21:52:47 +0200},
	date-modified = {2020-09-03 21:52:47 +0200},
	doi = {10.1021/acs.jctc.8b00536},
	journal = {J. Chem. Theory Comput.},
	pages = {2139},
	title = {Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method},
	volume = {16},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00536}}

@article{Scemama_2013,
	author = {Scemama, Anthony and Caffarel, Michel and Oseret, Emmanuel and Jalby, William},
	date-added = {2020-09-03 21:52:30 +0200},
	date-modified = {2020-09-03 21:52:30 +0200},
	doi = {10.1002/jcc.23216},
	journal = {J. Comput. Chem.},
	pages = {938--951},
	title = {{Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond}},
	volume = {34},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1002/jcc.23216}}

@misc{Scemama_2015,
	author = {Scemama, Anthony and Giner, Emmanuel and Applencourt, Thomas and Caffarel, Michel},
	date-added = {2020-09-03 21:52:30 +0200},
	date-modified = {2020-09-03 21:52:30 +0200},
	doi = {10.13140/RG.2.1.3187.9766},
	howpublished = {Pacifichem, Advances in Quantum Monte Carlo},
	title = {{QMC using very large configuration interaction-type expansions}},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.13140/RG.2.1.3187.9766}}

@article{Scemama_2016,
	author = {Scemama, Anthony and Applencourt, Thomas and Giner, Emmanuel and Caffarel, Michel},
	date-added = {2020-09-03 21:52:30 +0200},
	date-modified = {2020-09-03 21:52:30 +0200},
	doi = {10.1002/jcc.24382},
	issn = {0192-8651},
	journal = {J. Comput. Chem.},
	pages = {1866--1875},
	publisher = {Wiley-Blackwell},
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	year = {2016},
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@article{Scemama_2018,
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	date-added = {2020-09-03 21:52:30 +0200},
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	issn = {1549-9618},
	journal = {J. Chem. Theory Comput.},
	pages = {1395--1402},
	publisher = {American Chemical Society},
	title = {{Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b01250}}

@article{Scemama_2018b,
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	date-added = {2020-09-03 21:52:30 +0200},
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	pages = {034108},
	publisher = {American Institute of Physics},
	title = {{Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes}},
	volume = {149},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5041327}}

@article{Scemama_2019,
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	date-added = {2020-09-03 21:52:30 +0200},
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	title = {Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo},
	volume = {1},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1016/j.rechem.2019.100002}}

@article{Caffarel_2016a,
	author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
	date-added = {2020-09-03 21:51:56 +0200},
	date-modified = {2020-09-03 21:51:56 +0200},
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	pages = {151103},
	publisher = {American Institute of Physics},
	title = {{Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule}},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4947093}}

@article{Casanova_Paes_2020,
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	date-added = {2020-09-02 12:01:37 +0200},
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	doi = {10.1063/5.0018354},
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	pages = {064106},
	title = {Assessing the Tamm--Dancoff approximation, singlet--singlet, and singlet--triplet excitations with the latest long-range corrected double-hybrid density functionals},
	volume = {153},
	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0018354}}

@article{Casanova-Paez_2019,
	author = {M. Casanova-Paez and M. B. Dardis and L. Goerigk},
	date-added = {2020-09-02 11:59:59 +0200},
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	doi = {10.1021/acs.jctc.9b00013},
	journal = {J. Chem. Theory Comput.},
	pages = {4735},
	title = {$\omega$B2PLYP and $\omega$B2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies},
	volume = {15},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00013}}

@article{Schwabe_2017,
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	journal = {J. Chem. Theory Comput.},
	pages = {4307},
	title = {Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling},
	volume = {13},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00386}}

@article{Loos_2020d,
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	title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?},
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	year = {2020},
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@article{Leang_2012,
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@article{Zhao_2006,
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@article{Kozma_2020,
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	journal = {J. Chem. Theory Comput.},
	pages = {4213--4225},
	title = {A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods},
	volume = {16},
	year = {2020},
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@article{Williams_2020,
	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},
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	volume = {10},
	year = {2020},
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@article{Motta_2017,
	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},
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	journal = {Phys. Rev. X},
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	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},
	volume = {7},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevX.7.031059}}

@article{Leblanc_2015,
	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},
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	journal = {Phys. Rev. X},
	pages = {041041},
	title = {Solutions of the two-dimensional hubbard model: benchmarks and results from a wide range of numerical algorithms},
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	year = {2015},
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@book{JensenBook,
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	author = {F. Jensen},
	date-added = {2020-09-01 10:35:29 +0200},
	date-modified = {2020-09-01 10:36:20 +0200},
	edition = {3rd},
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	publisher = {Wiley},
	title = {Introduction to Computational Chemistry},
	year = {2017}}

@article{Loos_2019a,
	author = {P. F. Loos and D. Jacquemin},
	date-added = {2020-08-31 21:57:32 +0200},
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	doi = {10.1021/acs.jctc.8b01103},
	journal = {J. Chem. Theory Comput.},
	pages = {2481},
	title = {Chemically Accurate 0-0 Energies With not-so-Accurate Excited State Geometries},
	volume = {15},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}

@article{Loos_2018,
	author = {Loos, Pierre-Fran{\c c}ois and Galland, Nicolas and Jacquemin, Denis},
	date-added = {2020-08-31 21:56:45 +0200},
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	doi = {10.1021/acs.jpclett.8b02058},
	journal = {J. Phys. Chem. Lett.},
	pages = {4646--4651},
	title = {Theoretical 0--0 Energies with Chemical Accuracy},
	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02058}}

@article{Stuke_2020,
	author = {Annika Stuke and Christian Kunkel and Dorothea Golze and Milica Todorovi{\'c} and Johannes T. Margraf and Karsten Reuter and Patrick Rinke and Harald Oberhofer},
	date-added = {2020-08-31 15:12:43 +0200},
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	doi = {10.1038/s41597-020-0385-y},
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	pages = {58},
	title = {Atomic Structures and Orbital Energies of 61,489 Crystal-Forming Organic Molecules},
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	year = {2020},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41597-020-0385-y}}

@article{Tajti_2004,
	author = {Tajti,Attila and Szalay,P{\'e}ter G. and Cs{\'a}sz{\'a}r,Attila G. and K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen and Valeev,Edward F. and Flowers,Bradley A. and V{\'a}zquez,Juana and Stanton,John F.},
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	date-modified = {2020-08-31 14:12:30 +0200},
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	pages = {11599-11613},
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	year = {2004},
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@article{Bomble_2006,
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	title = {High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification},
	volume = {125},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2206789}}

@article{Rezac_2011,
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	date-added = {2020-08-31 14:06:07 +0200},
	date-modified = {2020-08-31 14:08:52 +0200},
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	eprint = {https://doi.org/10.1021/ct2002946},
	journal = {Journal of Chemical Theory and Computation},
	note = {PMID: 21836824},
	pages = {2427-2438},
	title = {S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures},
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	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct2002946}}

@article{Jureka_2006,
	abstract = {MP2 and CCSD(T) complete basis set (CBS) limit interaction energies and geometries for more than 100 DNA base pairs{,} amino acid pairs and model complexes are for the first time presented together. Extrapolation to the CBS limit is done by using two-point extrapolation methods and different basis sets (aug-cc-pVDZ -- aug-cc-pVTZ{,} aug-cc-pVTZ -- aug-cc-pVQZ{,} cc-pVTZ -- cc-pVQZ) are utilized. The CCSD(T) correction term{,} determined as a difference between CCSD(T) and MP2 interaction energies{,} is evaluated with smaller basis sets (6-31G** and cc-pVDZ). Two sets of complex geometries were used{,} optimized or experimental ones. The JSCH-2005 benchmark set{,} which is now available to the chemical community{,} can be used for testing lower-level computational methods. For the first screening the smaller training set (S22) containing 22 model complexes can be recommended. In this case larger basis sets were used for extrapolation to the CBS limit and also CCSD(T) and counterpoise-corrected MP2 optimized geometries were sometimes adopted.},
	author = {Jure{\v c}ka, Petr and {\v S}poner, Ji{\v r}{\'\i} and {\v C}ern{\'y}, Ji{\v r}{\'\i} and Hobza, Pavel},
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	publisher = {The Royal Society of Chemistry},
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	volume = {8},
	year = {2006},
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@phdthesis{Rebolini_PhD,
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@article{Baumeier_2012a,
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@article{Ma_2009a,
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@misc{QuAcK,
	author = {P. F. Loos},
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	doi = {10.5281/zenodo.3745928},
	note = {\url{https://github.com/pfloos/QuAcK}},
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	title = {{{QuAcK: a software for emerging quantum electronic structure methods}}},
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@article{Loos_2018a,
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	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
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@article{Loos_2020c,
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	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Exotic Molecules and Radicals},
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@article{Albrecht_1997,
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	pages = {10278--10281},
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	year = {1997},
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@article{Almlof_1991,
	abstract = {It is shown how the energy denominators encountered in various schemes for electronics structure calculation can be removed by a Laplace transform technique. The method is applicable to a wide variety of electronic structure calculations.},
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	date-added = {2020-05-18 21:40:28 +0200},
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	title = {Elimination of energy denominators in M{\o}ller---Plesset perturbation theory by a Laplace transform approach},
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@article{Angeli_2012,
	author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
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	pages = {2963-2968},
	shorttitle = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction},
	title = {A Comparison of Various Approaches in Internally Contracted Multireference Configuration Interaction: The Carbon Dimer as a Test Case},
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@article{Ary98,
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@article{Azarias_2017,
	author = {Azarias, Clo{\'e} and Habert, Chlo\'{e} and Budz\'{a}k, \check{S}imon and Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
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	journal = {J. Phys. Chem. A},
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	pages = {6122-6134},
	title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions},
	volume = {121},
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	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.7b05222}}

@article{Barth_1995,
	abstract = {A recently derived approximation scheme for the polarisation propagator has been applied in a study of discrete K-shell excitations in N2 and CO. The new scheme referred to as second-order algebraic diagrammatic construction (ADC(2)) provides a direct approach to excitation energies and transition moments and gives a consistent second-order and first-order treatment for transitions to singly and doubly excited states, respectively. The essential computational requisite is a Hermitean eigenvalue problem in the space of single and double excitations on the Hartree-Fock ground state. Spin-free decoupled ADC(2) working equations for the singlet-singlet and singlet-triplet transitions have been formulated and employed. As the only additional approximation, the mixing between configurations with a different number of excited core-level electrons has been neglected. The calculated excitation energies of both the core-valence and core-Rydberg transitions are in very good agreement with the experimental data and are distinctly improved with respect to previous theoretical work, including extended configuration interaction treatments. The authors emphasise the accuracy achieved for the oscillator strengths which yield a very satisfactory description for the intensity ratios of the dipole-allowed transitions. The absolute dipole oscillator strengths are in excellent accord with the experimental values of Kay et al. (1977).},
	author = {A. Barth and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
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	journal = {J. Phys. B: At. Mol. Phys.},
	pages = {867--885},
	publisher = {{IOP} Publishing},
	title = {Theoretical Core-level Excitation Spectra of N$_2$ and CO by a new Polarisation Propagator Method},
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	Bdsk-Url-1 = {https://doi.org/10.1088%2F0022-3700%2F18%2F5%2F008},
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@article{Bauernschmitt_1996,
	author = {Bauernschmitt,R{\"u}diger and Ahlrichs,Reinhart},
	date-added = {2020-05-18 21:40:28 +0200},
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	volume = {104},
	year = {1996},
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@article{Baym_1961,
	author = {Baym, Gordon and Kadanoff, Leo P.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRev.124.287},
	issn = {0031-899X},
	journal = {Phys. Rev.},
	language = {en},
	pages = {287--299},
	title = {Conservation {{Laws}} and {{Correlation Functions}}},
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	year = {1961},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRev.124.287}}

@article{Baym_1962,
	author = {Baym, Gordon},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRev.127.1391},
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	journal = {Phys. Rev.},
	language = {en},
	pages = {1391--1401},
	title = {Self-{{Consistent Approximations}} in {{Many}}-{{Body Systems}}},
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	year = {1962},
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@article{Beigi_2003,
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	publisher = {American Physical Society},
	title = {Excited-State Forces within a First-Principles Green's Function Formalism},
	volume = {90},
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@article{Benedict_1998,
	author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.},
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	doi = {10.1103/PhysRevLett.80.4514},
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	title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An Ab Initio Calculation},
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@article{Bernardi_1990,
	author = {Bernardi, Fernando and De, Sushovan and Olivucci, Massimo and Robb, Michael A.},
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	language = {en},
	pages = {1737-1744},
	shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions},
	title = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions: Evidence for Real Conical Intersections},
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@article{Bernardi_1996,
	author = {Bernardi, Fernando and Olivucci, Massimo and Robb, Michael A.},
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	language = {en},
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@article{Blase_1994,
	author = {Blase, X. and Zhu, Xuejun and Louie, Steven G.},
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	pages = {4973--4980},
	publisher = {American Physical Society},
	title = {Self-Energy Effects on the Surface-State Energies of H-Si(111)1\ifmmode\times\else\texttimes\fi{}1},
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@article{Blase_1995,
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	doi = {10.1103/PhysRevB.51.6868},
	journal = {Phys. Rev. B},
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	pages = {6868--6875},
	publisher = {American Physical Society},
	title = {Quasiparticle Band Structure of Bulk Hexagonal Boron Nitride and Related Systems},
	volume = {51},
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@article{Blase_2011,
	author = {Blase,X. and Attaccalite,C.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-21 08:47:22 +0200},
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	pages = {171909},
	title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes within the Many-Body Bethe-Salpeter Approach},
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@article{Blase_2018,
	author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
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	publisher = {The Royal Society of Chemistry},
	title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges},
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	year = {2018},
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@article{Botti_2004,
	author = {Botti, Silvana and Sottile, Francesco and Vast, Nathalie and Olevano, Valerio and Reining, Lucia and Weissker, Hans-Christian and Rubio, Angel and Onida, Giovanni and Del Sole, Rodolfo and Godby, R. W.},
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	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.69.155112},
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	numpages = {14},
	pages = {155112},
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	title = {Long-Range Contribution to the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory},
	volume = {69},
	year = {2004},
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@article{Bredas_2014,
	author = {Bredas, Jean-Luc},
	date-added = {2020-05-18 21:40:28 +0200},
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	journal = {Mater. Horiz.},
	language = {en},
	pages = {17-19},
	title = {Mind the Gap!},
	volume = {1},
	year = {2014},
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@article{Bruneval_2008,
	author = {Bruneval, Fabien and Gonze, Xavier},
	date-added = {2020-05-18 21:40:28 +0200},
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	doi = {10.1103/PhysRevB.78.085125},
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	pages = {085125},
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	title = {Accurate $GW$ self-energies in a plane-wave basis using only a few empty states: Towards large systems},
	volume = {78},
	year = {2008},
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@article{Bruneval_2015,
	author = {Bruneval,Fabien and Hamed,Samia M. and Neaton,Jeffrey B.},
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	title = {A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules},
	volume = {142},
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@article{Bruneval_2016,
	author = {Bruneval, Fabien and Rangel, Tonatiuh and Hamed, Samia M. and Shao, Meiyue and Yang, Chao and Neaton, Jeffrey B.},
	date-added = {2020-05-18 21:40:28 +0200},
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	language = {en},
	pages = {149--161},
	shorttitle = {Molgw 1},
	title = {Molgw 1: {{Many}}-Body Perturbation Theory Software for Atoms, Molecules, and Clusters},
	volume = {208},
	year = {2016},
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@article{Campillo_1999,
	author = {Campillo, I. and Pitarke, J. M. and Rubio, A. and Zarate, E. and Echenique, P. M.},
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	year = {1999},
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@article{Caruso_2013,
	author = {Caruso, Fabio and Rohr, Daniel R. and Hellgren, Maria and Ren, Xinguo and Rinke, Patrick and Rubio, Angel and Scheffler, Matthias},
	date-added = {2020-05-18 21:40:28 +0200},
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	language = {en},
	pages = {146403},
	shorttitle = {Bond {{Breaking}} and {{Bond Formation}}},
	title = {Bond {{Breaking}} and {{Bond Formation}}: {{How Electron Correlation}} Is {{Captured}} in {{Many}}-{{Body Perturbation Theory}} and {{Density}}-{{Functional Theory}}},
	volume = {110},
	year = {2013},
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@article{Caruso_2016,
	author = {F. Caruso and M. Dauth and M. J. {van Setten} and P. Rinke},
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@article{Casida_2000,
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@article{Christiansen_1995b,
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@article{Olovsson_2009,
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@article{Ping_2013,
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@article{Stein_2010,
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	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevLett.105.266802},
	journal = {Phys. Rev. Lett.},
	pages = {266802},
	title = {Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method},
	volume = {105},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.105.266802}}

@article{Stein_2012,
	author = {Tamar Stein and Jochen Autschbach and Niranjan Govind and Leeor Kronik and Roi Baer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1021/jz3015937},
	journal = {J. Phys. Chem. Lett.},
	pages = {3740},
	title = {Curvature and Frontier Orbital Energies in Density Functional Theory},
	volume = {3},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/jz3015937}}

@article{Strinati_1980,
	author = {Strinati, G. and Mattausch, H. J. and Hanke, W.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevLett.45.290},
	journal = {Phys. Rev. Lett.},
	numpages = {0},
	pages = {290--294},
	publisher = {American Physical Society},
	title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal},
	volume = {45},
	year = {1980},
	Bdsk-Url-1 = {http://link.aps.org/doi/10.1103/PhysRevLett.45.290},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevLett.45.290}}

@article{Strinati_1988,
	author = {Strinati, G.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1007/BF02725962},
	issn = {1826-9850},
	journal = {Riv. Nuovo Cimento},
	language = {en},
	pages = {1--86},
	title = {Application of the {{Green}}'s Functions Method to the Study of the Optical Properties of Semiconductors},
	volume = {11},
	year = {1988},
	Bdsk-Url-1 = {https://dx.doi.org/10.1007/BF02725962}}

@article{Toulouse_2005,
	author = {J. Toulouse and P. Gori-Giorgi and A. Savin},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	journal = {Theor. Chem. Acc.},
	pages = {305},
	title = {A Short-Range Correlation Energy Density Functional With Multi-Determinantal Reference},
	volume = {114},
	year = {2005}}

@article{Trofimov_1997,
	abstract = {The electronic excitation spectrum of pyrrole is studied using a polarization propagator method referred to as the second-order algebraic-diagrammatic construction (ADC(2)), along with a simple model for vibrational excitation accounting for all totally symmetric modes. The method describes the optical absorption profile of pyrrole with an expected accuracy of 0.2 -- 0.4 eV for the vertical excitation energies. The vibrational analysis provides for detailed additional spectroscopic information. In the singlet spectrum, besides the ns, np and nd (n = 3,4) Rydberg excitations, three π-π∗ valence transitions, V′(1A1), V(1B2) and V(1A1) can clearly be distinguished. No evidence is found for Rydberg-valence interaction near the equilibrium geometry. Substantial vibrational widths and distinct vibrational excitation patterns are predicted for the Rydberg series converging to the first and second ionization thresholds. Some new assignments of major spectral features are proposed. The long-wave absorption maximum in the 5.6 -- 6.6. eV region is explained exclusively by the presence of Rydberg transitions, while the most intense absorption in the short-wave band system (7.0 -- 8.3 ev) predominantly originates from the V(1B2) and V(1A1) valence transitions.},
	author = {A.B. Trofimov and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {https://doi.org/10.1016/S0301-0104(96)00303-5},
	issn = {0301-0104},
	journal = {Chem. Phys.},
	pages = {153--170},
	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
	volume = {214},
	year = {1997},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
	Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(96)00303-5}}

@article{Trofimov_1997b,
	abstract = {The electronic spectrum of furan is investigated theoretically beyond the previous vertical-electronic description. A polarization propagator method referred to as second-order algebraic-diagrammatic construction (ADC(2)) has been used in the electronic structure calculations. The vibrational excitation accompanying the electronic transitions is described with the aid of a linear electron-vibrational coupling model. The spectral information thereby obtained permits extensive comparison with experiment. The average accuracy of the present method, estimated by comparing adiabatic transition energies, is better than 0.4 eV. Only for the lowest π-π∗ valance transition, V′(1A1) and V′(1B2), and for the Rydberg excitations agree The results for the other π-π∗ valence transitions, V(1B2), and for the Rydberg excitations agree well with findings of previous experimental and theoretical work. A (multistate) vibronic coupling effect involving the V′(1A1) and V(1B2) valence transitions and the 3s(1A2 Rydberg excitation is suggested as the reason for the highly diffuse character of the 5.7--6.7 eV photoabsorption band.},
	author = {A.B. Trofimov and J. Schirmer},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {https://doi.org/10.1016/S0301-0104(97)00256-5},
	issn = {0301-0104},
	journal = {Chem. Phys.},
	pages = {175--190},
	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
	volume = {224},
	year = {1997},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
	Bdsk-Url-2 = {https://doi.org/10.1016/S0301-0104(97)00256-5}}

@article{Umari_2010,
	author = {Umari, P. and Stenuit, Geoffrey and Baroni, Stefano},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.81.115104},
	journal = {Phys. Rev. B},
	numpages = {5},
	pages = {115104},
	publisher = {American Physical Society},
	title = {GW quasiparticle spectra from occupied states only},
	volume = {81},
	year = {2010},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.81.115104}}

@article{Verdozzi_1995,
	author = {Verdozzi, C. and Godby, R. W. and Holloway, S.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevLett.74.2327},
	journal = {Phys. Rev. Lett.},
	numpages = {0},
	pages = {2327--2330},
	publisher = {American Physical Society},
	title = {Evaluation of $\mathit{GW}$ Approximations for the Self-Energy of a Hubbard Cluster},
	volume = {74},
	year = {1995},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.74.2327},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.74.2327}}

@article{Veril_2018,
	author = {M. V{\'e}ril and P. Romaniello and J. A. Berger and P. F. Loos},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-06-01 08:13:45 +0200},
	doi = {10.1021/acs.jctc.8b00745},
	journal = {J. Chem. Theory Comput.},
	pages = {5220},
	title = {Unphysical Discontinuities in GW Methods},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00745}}

@article{Vinson_2011,
	author = {Vinson, J. and Rehr, J. J. and Kas, J. J. and Shirley, E. L.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.83.115106},
	journal = {Phys. Rev. B},
	numpages = {7},
	pages = {115106},
	publisher = {American Physical Society},
	title = {Bethe-Salpeter equation calculations of core excitation spectra},
	volume = {83},
	year = {2011},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.83.115106},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.83.115106}}

@article{Walker_2006,
	author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevLett.96.113001},
	journal = {Phys. Rev. Lett.},
	numpages = {4},
	pages = {113001},
	publisher = {American Physical Society},
	title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
	volume = {96},
	year = {2006},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.96.113001}}

@article{Wilhelm_2018,
	author = {Wilhelm, Jan and Golze, Dorothea and Talirz, Leopold and Hutter, J{\"u}rg and Pignedoli, Carlo A.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1021/acs.jpclett.7b02740},
	eprint = {https://doi.org/10.1021/acs.jpclett.7b02740},
	journal = {J. Phys. Chem. Lett.},
	note = {PMID: 29280376},
	pages = {306-312},
	title = {Toward GW Calculations on Thousands of Atoms},
	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b02740}}

@article{Yabana_1996,
	author = {Yabana, K. and Bertsch, G. F.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevB.54.4484},
	journal = {Phys. Rev. B},
	numpages = {0},
	pages = {4484--4487},
	publisher = {American Physical Society},
	title = {Time-Dependent Local-Density Approximation in Real Time},
	volume = {54},
	year = {1996},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.54.4484},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.54.4484}}

@article{Yin_2013,
	author = {Yin, Z. P. and Kutepov, A. and Kotliar, G.},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1103/PhysRevX.3.021011},
	journal = {Phys. Rev. X},
	numpages = {20},
	pages = {021011},
	publisher = {American Physical Society},
	title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors},
	volume = {3},
	year = {2013},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevX.3.021011}}

@article{Zhang_2013,
	author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-21 08:40:56 +0200},
	doi = {10.1063/1.4824907},
	journal = {J. Chem. Phys.},
	pages = {154109},
	title = {Dynamical second-order Bethe-Salpeter equation kernel: A method for electronic excitation beyond the adiabatic approximation},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4824907}}

@article{Ziaei_2016,
	author = {Ziaei,Vafa and Bredow,Thomas},
	date-added = {2020-05-18 21:40:28 +0200},
	date-modified = {2020-05-18 21:40:28 +0200},
	doi = {10.1063/1.4966920},
	eprint = {https://doi.org/10.1063/1.4966920},
	journal = {J. Chem. Phys.},
	pages = {174305},
	title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
	volume = {145},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4966920}}

@article{Golze_2019,
	author = {Golze, Dorothea and Dvorak, Marc and Rinke, Patrick},
	date-added = {2020-05-18 21:37:56 +0200},
	date-modified = {2020-05-18 21:38:00 +0200},
	doi = {10.3389/fchem.2019.00377},
	issn = {2296-2646},
	journal = {Front. Chem.},
	pages = {377},
	title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy},
	volume = {7},
	year = {2019},
	Bdsk-Url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377},
	Bdsk-Url-2 = {https://doi.org/10.3389/fchem.2019.00377}}

@misc{MRCC,
	author = {M. K{\'a}llay and Z. Rolik and J. Csontos and P. Nagy and G. Samu and D. Mester and J. Cs{\'o}ka and B. Szab{\'o} and I. Ladj{\'a}nszki and L. Szegedy and B. Lad{\'o}czki and K. Petrov and M. Farkas and P. D. Mezei and B. H{\'e}gely.},
	date-added = {2020-03-20 19:18:12 +0100},
	date-modified = {2020-03-20 19:18:39 +0100},
	title = {MRCC, Quantum Chemical Program},
	year = {2017}}

@incollection{Hattig_2005c,
	author = {Christof H{\"a}ttig},
	booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)},
	date-added = {2020-02-08 14:52:12 +0100},
	date-modified = {2020-02-08 14:52:20 +0100},
	doi = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0},
	editor = {H.J. \AA\ Jensen},
	issn = {0065-3276},
	pages = {37--60},
	publisher = {Academic Press},
	series = {Advances in Quantum Chemistry},
	title = {Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2)},
	volume = {50},
	year = {2005},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/S0065-3276(05)50003-0}}

@article{Psi4,
	author = {Parrish, Robert M. and Burns, Lori A. and Smith, Daniel G. A. and Simmonett, Andrew C. and DePrince, A. Eugene and Hohenstein, Edward G. and Bozkaya, U{\u g}ur and Sokolov, Alexander Yu. and Di Remigio, Roberto and Richard, Ryan M. and Gonthier, J{\'e}r{\^o}me F. and James, Andrew M. and McAlexander, Harley R. and Kumar, Ashutosh and Saitow, Masaaki and Wang, Xiao and Pritchard, Benjamin P. and Verma, Prakash and Schaefer, Henry F. and Patkowski, Konrad and King, Rollin A. and Valeev, Edward F. and Evangelista, Francesco A. and Turney, Justin M. and Crawford, T. Daniel and Sherrill, C. David},
	date-added = {2020-02-08 14:50:26 +0100},
	date-modified = {2020-02-08 14:50:26 +0100},
	doi = {10.1021/acs.jctc.7b00174},
	eprint = {https://doi.org/10.1021/acs.jctc.7b00174},
	journal = {J. Chem. Theory Comput.},
	note = {PMID: 28489372},
	pages = {3185--3197},
	title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability},
	volume = {13},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}}

@article{Harding_2008,
	author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
	date-added = {2020-01-26 20:25:15 +0100},
	date-modified = {2020-02-05 21:00:11 +0100},
	doi = {10.1063/1.2835612},
	journal = {J. Chem. Phys.},
	pages = {114111},
	title = {High-Accuracy Extrapolated ab Initio Thermochemistry. III. Additional Improvements and Overview},
	volume = {128},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2835612}}

@article{dalton,
	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 = {2020-01-26 13:32:47 +0100},
	date-modified = {2020-01-26 13:32:47 +0100},
	doi = {10.1002/wcms.1172},
	issn = {1759-0884},
	journal = {WIREs Comput. Mol. Sci.},
	pages = {269--284},
	title = {The Dalton Quantum Chemistry Program System},
	volume = {4},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/wcms.1172}}

@article{Chr95,
	abstract = {An approximate coupled cluster singles and doubles model is presented, denoted CC2. The \{CC2\} total energy is of second-order M{\o}ller-Plesset perturbation theory (MP2) quality. The \{CC2\} linear response function is derived. Unlike MP2, excitation energies and transition moments can be obtained in CC2. A hierarchy of coupled cluster models, CCS, CC2, CCSD, CC3, \{CCSDT\} etc., is presented where \{CC2\} and \{CC3\} are approximate coupled cluster models defined by similar approximations. Higher levels give increased accuracy at increased computational effort. The scaling of CCS, CC2, CCSD, \{CC3\} and \{CCSDT\} is N4, N5, N6, \{N7\} and N8, respectively where N is th the number of orbitals. Calculations on Be, \{N2\} and \{C2H4\} are performed and results compared with those obtained in the second-order polarization propagator approach SOPPA. },
	author = {Ove Christiansen and Henrik Koch and Poul J{\o}rgensen},
	date-added = {2020-01-26 13:24:49 +0100},
	date-modified = {2020-01-26 13:24:49 +0100},
	doi = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {409--418},
	title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
	volume = {243},
	year = {1995},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/000926149500841Q},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(95)00841-Q}}

@article{Furche_2005,
	author = {Filipp Furche and Troy {Van Voorhis}},
	date-added = {2020-01-26 11:09:36 +0100},
	date-modified = {2020-02-05 20:54:14 +0100},
	doi = {10.1063/1.1884112},
	journal = {J. Chem. Phys.},
	pages = {164106},
	title = {Fluctuation-Dissipation Theorem Density-Functional Theory},
	volume = {122},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1884112}}

@article{Toulouse_2009,
	author = {Julien Toulouse and Iann C. Gerber and Georg Jansen and Andreas Savin and Janos G. Angyan},
	date-added = {2020-01-26 11:06:08 +0100},
	date-modified = {2020-01-26 11:06:08 +0100},
	doi = {10.1103/PhysRevLett.102.096404},
	journal = {Phys. Rev. Lett.},
	pages = {096404},
	title = {Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation},
	volume = {102},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.096404}}

@article{Toulouse_2010,
	author = {Julien Toulouse and Wuming Zhu and Janos G. Angyan and Andreas Savin},
	date-added = {2020-01-26 11:00:55 +0100},
	date-modified = {2020-02-05 21:01:31 +0100},
	doi = {10.1103/PhysRevA.82.032502},
	journal = {Phys. Rev. A},
	pages = {032502},
	title = {Range-Separated Density-Functional Theory With the Random-Phase Approximation: Detailed Formalism and Illustrative Applications},
	volume = {82},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.82.032502}}

@article{Angyan_2011,
	author = {J. G. Angyan and R.-F. Liu and J. Toulouse and G. Jansen},
	date-added = {2020-01-25 14:20:51 +0100},
	date-modified = {2020-01-25 14:23:02 +0100},
	doi = {10.1021/ct200501r},
	journal = {J. Chem. Theory Comput.},
	pages = {3116--3130},
	title = {Correlation Energy Expressions from the Adiabatic-Connection Fluctuation Dissipation Theorem Approach},
	volume = {7},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct200501r}}

@article{Ghosh_2018,
	author = {Ghosh, Soumen and Verma, Pragya and Cramer, Christopher J. and Gagliardi, Laura and Truhlar, Donald G.},
	date-added = {2020-01-07 16:02:08 +0100},
	date-modified = {2020-01-07 22:18:36 +0100},
	doi = {10.1021/acs.chemrev.8b00193},
	journal = {Chem. Rev.},
	pages = {7249--7292},
	title = {Combining Wave Function Methods with Density Functional Theory for Excited States},
	volume = {118},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.chemrev.8b00193}}

@incollection{Grimme_2004a,
	author = {Stefan Grimme},
	booktitle = {Reviews in Computational Chemistry},
	chapter = {3},
	date-added = {2020-01-07 15:58:53 +0100},
	date-modified = {2020-01-07 16:01:07 +0100},
	editor = {Kenny B. Lipkowitz and Raima Larter and Thomas R. Cundari},
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@article{Bande_2006,
	author = {Bande, Annika and L{\"u}chow, Arne and Della Sala, Fabio and G{\"o}rling, Andreas},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2180773},
	file = {/Users/loos/Zotero/storage/GVIXPN3P/Bande et al. - 2006 - Rydberg states with quantum Monte Carlo.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {114114},
	title = {Rydberg States with Quantum {{Monte Carlo}}},
	volume = {124},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2180773}}

@article{Bande_2008,
	author = {Bande, Annika and L{\"u}chow, Arne},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1039/b803571g},
	issn = {1463-9084},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {3371},
	publisher = {Royal Society of Chemistry (RSC)},
	title = {Vanadium oxide compounds with quantum Monte Carlo},
	volume = {10},
	year = {2008},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/b803571g}}

@article{Barca_2018a,
	author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/acs.jctc.7b00994},
	file = {/Users/loos/Zotero/storage/TZI6VUVB/Barca et al. - 2018 - Simple Models for Difficult Electronic Excitations.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory. Comput.},
	language = {en},
	pages = {1501-1509},
	title = {Simple {{Models}} for {{Difficult Electronic Excitations}}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00994}}

@article{Barca_2018b,
	author = {Barca, Giuseppe M. J. and Gilbert, Andrew T. B. and Gill, Peter M. W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/acs.jctc.7b00963},
	file = {/Users/loos/Zotero/storage/YB83ST3I/Barca et al. - 2018 - Excitation Number Characterizing Multiply Excited.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory. Comput.},
	language = {en},
	pages = {9-13},
	shorttitle = {Excitation {{Number}}},
	title = {Excitation {{Number}}: {{Characterizing Multiply Excited States}}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}

@article{Bauschlicher_1995,
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@article{Berge_s_2008,
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	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1021/jp711944v},
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	publisher = {American Chemical Society (ACS)},
	title = {Energies, Stability and Structure Properties of Radicals Derived from Organic Sulfides Containing an Acetyl Group after the*OH Attack: ab Initio and DFT Calculations vs Experiment},
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	year = {2008},
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@article{Bernard_2013,
	author = {Bernard, Yves A. and Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1080/00268976.2013.811302},
	file = {/Users/loos/Zotero/storage/8XRA54GV/39.pdf},
	issn = {0026-8976, 1362-3028},
	journal = {Mol. Phys.},
	language = {en},
	pages = {2414-2426},
	title = {Distribution of r {\textsubscript{12}} $\cdot$ p {\textsubscript{12}} in Quantum Systems},
	volume = {111},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1080/00268976.2013.811302}}

@article{Blunt_2015,
	author = {Blunt, N. S. and Smart, Simon D. and Booth, George H. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4932595},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {134117},
	title = {An Excited-State Approach within Full Configuration Interaction Quantum {{Monte Carlo}}},
	volume = {143},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4932595}}

@article{Blunt_2017,
	author = {Blunt, N. S. and Neuscamman, Eric},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4998197},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {194101},
	shorttitle = {Charge-Transfer Excited States},
	title = {Charge-Transfer Excited States: {{Seeking}} a Balanced and Efficient Wave Function Ansatz in Variational {{Monte Carlo}}},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4998197}}

@article{Blunt_2018,
	author = {N. S. Blunt},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.5037923},
	journal = {J. Chem. Phys.},
	pages = {221101},
	title = {An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo},
	volume = {148},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5037923}}

@article{Boblest_2014,
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	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {Phys. Rev. A},
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	volume = {89},
	year = {2014}}

@article{Bockrath_1999,
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@article{Boggio-Pasqua_2000,
	abstract = {Realistic analytical representations of the twelve lowest singlet and triplet electronic adiabatic potential energy curves of C2 molecule are given in this article. The corresponding electronic states are correlated with C atoms both in their 3P state. A new set of high level MRCI calculations coupled with a double many-body expansion analytical \textregistered{}tting based on the extended Hartree$\pm$Fock approximate correlation energy model have been used in this work. Using RKR data available in the literature, comparison is made between our results and RKR turning points concerning the four lowest singlet states X1Sg1, A1Pu, B1Dg and BH 1Sg1 of C2. The agreement is very satisfying. q 2000 Elsevier Science B.V. All rights reserved.},
	author = {{Boggio-Pasqua}, M. and Voronin, A.I. and Halvick, Ph. and Rayez, J.-C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1016/S0166-1280(00)00442-5},
	file = {/Users/loos/Zotero/storage/8BP7KA4E/Boggio-Pasqua et al. - 2000 - Analytical representations of high level ab initio.pdf},
	issn = {01661280},
	journal = {Journal of Molecular Structure: THEOCHEM},
	language = {en},
	pages = {159-167},
	title = {Analytical Representations of High Level Ab Initio Potential Energy Curves of the {{C}} 2 Molecule},
	volume = {531},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1016/S0166-1280(00)00442-5}}

@article{Boggio-Pasqua_2004,
	author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Klene, Michael and Robb, Michael A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.1690756},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {7849-7860},
	title = {A Computational Strategy for Geometry Optimization of Ionic and Covalent Excited States, Applied to Butadiene and Hexatriene},
	volume = {120},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1690756}}

@article{Boggio-Pasqua_2007,
	author = {{Boggio-Pasqua}, Martial and Bearpark, Michael J. and Robb, Michael A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/jo070452v},
	issn = {0022-3263, 1520-6904},
	journal = {J. Org. Chem.},
	language = {en},
	pages = {4497-4503},
	title = {Toward a {{Mechanistic Understanding}} of the {{Photochromism}} of {{Dimethyldihydropyrenes}}},
	volume = {72},
	year = {2007},
	Bdsk-Url-1 = {https://doi.org/10.1021/jo070452v}}

@article{Bomble_2004,
	author = {Bomble, Yannick J. and Sattelmeyer, Kurt W. and Stanton, John F. and Gauss, J\"urgen},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.1780159},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {5236-5240},
	title = {On the Vertical Excitation Energy of Cyclopentadiene},
	volume = {121},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1780159}}

@article{Booth_2009,
	author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3193710},
	file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
	issn = {0021-9606},
	journal = {J. Chem. Phys.},
	pages = {054106},
	shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
	title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
	urldate = {2017-11-13},
	volume = {131},
	year = {2009},
	Bdsk-Url-1 = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3193710}}

@article{Booth_2011,
	author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3624383},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	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},
	volume = {135},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3624383}}

@article{Borgoo_2015,
	abstract = {This expression gives the difference between an excitation energy E1 - E0 and the corresponding Kohn\textendash{}Sham orbital energy difference $\epsilon$1 - $\epsilon$0 as a partial derivative of the exchange-correlation energy of an ensemble of states Exc,w[$\rho$]. Through Lieb maximisation, on input full-CI density functions, the exchange-correlation energy is evaluated accurately and the partial derivative is evaluated numerically using finite difference. The equality is studied numerically for different geometries of the H2 molecule and different ensemble weights. We explore the adiabatic connection for the ensemble exchange-correlation energy. The latter may prove useful when modelling the unknown weight dependence of the exchange-correlation energy.},
	address = {Athens, Greece},
	author = {Borgoo, Alex and Teale, Andy M. and Helgaker, Trygve},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4938857},
	file = {/Users/loos/Zotero/storage/HRM8DPU6/Borgoo et al. - 2015 - Excitation energies from ensemble DFT.pdf},
	journal = {AIP Conf. Proc.},
	language = {en},
	pages = {090049},
	title = {Excitation Energies from Ensemble {{DFT}}},
	volume = {1702},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4938857}}

@article{Boschen_2014,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-013-1425-x},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	title = {Accurate Ab Initio Potential Energy Curves and Spectroscopic Properties of the Four Lowest Singlet States of {{C2}}},
	volume = {133},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00214-013-1425-x}}

@article{Bouabca_2009,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3086023},
	file = {/Users/loos/Zotero/storage/3KDG45R5/Bouab{\c c}a et al. - 2009 - A study of the fixed-node error in quantum Monte C.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {114107},
	shorttitle = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions},
	title = {A Study of the Fixed-Node Error in Quantum {{Monte Carlo}} Calculations of Electronic Transitions: {{The}} Case of the Singlet N$\rightarrow\pi{_\ast}$ ({{CO}}) Transition of the Acrolein},
	volume = {130},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3086023}}

@incollection{Bressanini_2001,
	author = {D. Bressanini and D. M. Ceperley and P. Reynolds},
	booktitle = {Recent Advances in Quantum Monte Carlo Methods},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	editor = {W. A. {Lester Jr.} and S. M. Rothstein and S. Tanaka},
	publisher = {World Scientfic},
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	volume = {2},
	year = {2001}}

@article{Bressanini_2005a,
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	year = {2005}}

@article{Bressanini_2005b,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
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	volume = {123},
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@article{Bressanini_2008,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {J. Chem. Phys.},
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	volume = {129},
	year = {2008}}

@article{Bressanini_2012,
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	publisher = {Royal Society of Chemistry (RSC)},
	title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
	year = {2000},
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@article{Budzak_2017,
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	date-modified = {2020-01-01 21:36:51 +0100},
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	title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules},
	volume = {13},
	year = {2017}}

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	date-modified = {2020-01-01 21:36:51 +0100},
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	pages = {241 - 244},
	title = {Correlated wave functions for the ground state of the atoms Li through Kr},
	volume = {428},
	year = {2006},
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	Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}

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	author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and P. Maldonado and A. Sarsa},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
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	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {12 - 17},
	title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
	volume = {559},
	year = {2013},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/BF00528266},
	issn = {0040-5744, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	pages = {183-199},
	title = {{{CI}} Method for the Study of General Molecular Potentials},
	volume = {12},
	year = {1968},
	Bdsk-Url-1 = {https://doi.org/10.1007/BF00528266}}

@article{Buenker_2014,
	author = {Buenker, Robert J. and Phillips, Robin A. and Krebs, Stefan and Liebermann, Heinz-Peter and Alekseyev, Aleksey B. and Funke, Peter},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-014-1468-7},
	file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/9C9YFWDL/Buenker et al. - 2014 - The Wuppertal multireference configuration interac.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/8KCIVRJS/10.html:text/html},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	pages = {1468},
	title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
	urldate = {2017-11-13},
	volume = {133},
	year = {2014},
	Bdsk-Url-1 = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
	Bdsk-Url-2 = {http://dx.doi.org/10.1007/s00214-014-1468-7}}

@article{Bunge_2006,
	author = {Bunge, Carlos F. and Carb{\'o}-Dorca, Ramon},
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	doi = {10.1063/1.2207621},
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	journal = {J. Chem. Phys.},
	pages = {014108},
	title = {Select-divide-and-conquer method for large-scale configuration interaction},
	urldate = {2017-11-17},
	volume = {125},
	year = {2006},
	Bdsk-Url-1 = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2207621}}

@article{Burkatzki_2007,
	author = {Burkatzki, M. and Filippi, C. and Dolg, M.},
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	doi = {10.1063/1.2741534},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {234105},
	publisher = {AIP Publishing},
	title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2741534}}

@article{Burkatzki_2008,
	author = {Burkatzki, M. and Filippi, Claudia and Dolg, M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2987872},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {164115},
	publisher = {AIP Publishing},
	title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2987872}}

@article{Burnett_1993,
	author = {K. Burnett and V. C. Reed and P. L. Knight},
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	journal = {J. Phys. B: At. Mol. Opt. Phys.},
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	title = {Atoms in ultra-intense laser fields},
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@article{Bytautas_2009,
	author = {Bytautas, Laimutis and Ruedenberg, Klaus},
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	doi = {10.1016/j.chemphys.2008.11.021},
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	journal = {Chem. Phys.},
	pages = {64--75},
	publisher = {Elsevier BV},
	title = {A priori identification of configurational deadwood},
	volume = {356},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021}}

@article{Caffarel_2005,
	author = {Michel Caffarel and Jean-Pierre Daudey and Jean-Louis Heully and Alejandro Ram{\'\i}rez-Sol{\'\i}s},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2011393},
	journal = {J. Chem. Phys.},
	pages = {094102},
	title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
	volume = {123},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2011393},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.2011393}}

@article{Caffarel_2007,
	author = {Caffarel, Michel and Hern{\'a}ndez-Lamoneda, Ram{\'o}n and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1103/physrevlett.99.153001},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	publisher = {American Physical Society (APS)},
	title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
	volume = {99},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.99.153001}}

@article{Caffarel_2009,
	author = {Caffarel, Michel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1007/s00214-009-0713-y},
	issn = {1432-2234},
	journal = {Theor. Chem. Acc.},
	pages = {275--287},
	publisher = {Springer Nature},
	title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
	volume = {126},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1007/s00214-009-0713-y}}

@article{Caffarel_2010,
	author = {Thomas Bouab\c{c}a and Beno\^{i}t Bra\"{\i}da and Michel Caffarel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.3457364},
	journal = {J. Chem. Phys.},
	pages = {044111},
	title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
	volume = {133},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3457364},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.3457364}}

@article{Caffarel_2014,
	author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/ct5004252},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	pages = {5286--5296},
	publisher = {American Chemical Society (ACS)},
	title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/ct5004252}}

@article{Caffarel_2016,
	author = {Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.4947093},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {151103},
	publisher = {AIP Publishing},
	title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4947093}}

@inbook{Caffarel_2016b,
	author = {Michel Caffarel and Thomas Applencourt and Emmanuel Giner and Anthony Scemama},
	booktitle = {Recent Progress in Quantum Monte Carlo},
	chapter = {2},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1021/bk-2016-1234.ch002},
	pages = {15-46},
	title = {Using CIPSI Nodes in Diffusion Monte Carlo},
	year = {2016},
	Bdsk-Url-1 = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
	Bdsk-Url-2 = {http://dx.doi.org/10.1021/bk-2016-1234.ch002}}

@article{Cai_2000c,
	author = {Zheng-Li Cai and David J. Tozer and Jeffrey R. Reimers},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.1312826},
	journal = {J. Chem. Phys.},
	pages = {7084--7096},
	title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
	volume = {113},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1312826}}

@article{Caricato_2010,
	author = {Caricato, M. and Trucks, G. W. and Frisch, M. J. and Wiberg, K. B.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	journal = {J. Chem. Theory Comput.},
	pages = {370--383},
	title = {Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment},
	volume = {6},
	year = 2010}

@article{Carrascal_2015,
	abstract = {This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in this elementary example, where the exact ground-state energy and site occupations can be found analytically, there is much to be explained in terms of the underlying logic and aims of density functional theory. Although the usual solution is analytic, the density functional is given only implicitly. We overcome this difficulty using the Levy\textendash{}Lieb construction to create a parametrization of the exact function with negligible errors. The symmetric case is most commonly studied, but we find a rich variation in behavior by including asymmetry, as strong correlation physics vies with charge-transfer effects. We explore the behavior of the gap and the many-body Green's function, demonstrating the `failure' of the Kohn\textendash{}Sham (KS) method to reproduce the fundamental gap. We perform benchmark calculations of the occupation and components of the KS potentials, the correlation kinetic energies, and the adiabatic connection. We test several approximate functionals (restricted and unrestricted Hartree\textendash{}Fock and Bethe ansatz local density approximation) to show their successes and limitations. We also discuss and illustrate the concept of the derivative discontinuity. Useful appendices include analytic expressions for density functional energy components, several limits of the exact functional (weak- and strong-coupling, symmetric and asymmetric), various adiabatic connection results, proofs of exact conditions for this model, and the origin of the Hubbard model from a minimal basis model for stretched H2.},
	author = {Carrascal, D J and Ferrer, J and Smith, J C and Burke, K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1088/0953-8984/27/39/393001},
	file = {/Users/loos/Zotero/storage/LRMWNYEQ/Carrascal et al. - 2015 - The Hubbard dimer a density functional case study.pdf},
	issn = {0953-8984, 1361-648X},
	journal = {J. Phys. Condens. Matter},
	language = {en},
	pages = {393001},
	shorttitle = {The {{Hubbard}} Dimer},
	title = {The {{Hubbard}} Dimer: A Density Functional Case Study of a Many-Body Problem},
	volume = {27},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1088/0953-8984/27/39/393001}}

@article{Carrascal_2018,
	abstract = {The asymmetric Hubbard dimer is used to study the density-dependence of the exact frequencydependent kernel of linear-response time-dependent density functional theory. The exact form of the kernel is given, and the limitations of the adiabatic approximation utilizing the exact ground-state functional are shown. The oscillator strength sum rule is proven for lattice Hamiltonians, and relative oscillator strengths are defined appropriately. The method of Casida for extracting oscillator strengths from a frequencydependent kernel is demonstrated to yield the exact result with this kernel. An unambiguous way of labelling the nature of excitations is given. The fluctuation-dissipation theorem is proven for the groundstate exchange-correlation energy. The distinction between weak and strong correlation is shown to depend on the ratio of interaction to asymmetry. A simple interpolation between carefully defined weak-correlation and strong-correlation regimes yields a density-functional approximation for the kernel that gives accurate transition frequencies for both the single and double excitations, including charge-transfer excitations. Many exact results, limits, and expansions about those limits are given in the Appendices.},
	author = {Carrascal, Diego J. and Ferrer, Jaime and Maitra, Neepa and Burke, Kieron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1140/epjb/e2018-90114-9},
	file = {/Users/loos/Zotero/storage/YFNPCZLK/Carrascal et al. - 2018 - Linear response time-dependent density functional .pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	title = {Linear Response Time-Dependent Density Functional Theory of the {{Hubbard}} Dimer},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90114-9}}

@article{Casula_2006,
	author = {Casula, Michele},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/physrevb.74.161102},
	issn = {1550-235X},
	journal = {Phys. Rev. B},
	publisher = {American Physical Society (APS)},
	title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
	volume = {74},
	year = {2006},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevb.74.161102}}

@article{Casula_2009,
	author = {Casula, Michele and Marchi, Mariapia and Azadi, Sam and Sorella, Sandro},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1016/j.cplett.2009.07.005},
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	journal = {Chem. Phys. Lett.},
	pages = {255--258},
	publisher = {Elsevier BV},
	title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
	volume = {477},
	year = {2009},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2009.07.005}}

@article{Casula_2010,
	author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
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	publisher = {AIP Publishing},
	title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
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	year = {2010},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3380831}}

@article{Catalan_2006,
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	doi = {10.1063/1.2158992},
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	language = {en},
	pages = {034306},
	shorttitle = {On the Photophysics of All- {\emph{Trans}} Polyenes},
	title = {On the Photophysics of All- {\emph{Trans}} Polyenes: {{Hexatriene}} versus Octatetraene},
	volume = {124},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2158992}}

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	doi = {10.1021/j100314a009},
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@article{Cave_2004,
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	language = {en},
	pages = {39-42},
	title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
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	date-added = {2020-01-01 21:36:51 +0100},
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	title = {Monte Carlo Methods in Statistical Physics},
	year = {1979}}

@article{Ceperley_1980,
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	journal = {Phys. Rev. Lett.},
	keywords = {dft, qmech; jellium},
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	title = {Ground State of the Electron Gas by a Stochastic Method},
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	year = {1980}}

@article{Ceperley_1991,
	author = {D. M. Ceperley},
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	year = {1991}}

@article{Chen_2016,
	author = {Chen, Ji and Zen, Andrea and Brandenburg, Jan Gerit and Alf\`e, Dario and Michaelides, Angelos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/PhysRevB.94.220102},
	journal = {Phys. Rev. B},
	numpages = {5},
	pages = {220102},
	publisher = {American Physical Society},
	title = {Evidence for stable square ice from quantum Monte Carlo},
	volume = {94},
	year = {2016},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevB.94.220102}}

@article{Chien_2018,
	author = {Chien, Alan D. and Holmes, Adam A. and Otten, Matthew and Umrigar, C. J. and Sharma, Sandeep and Zimmerman, Paul M.},
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	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	pages = {2714--2722},
	title = {Excited {{States}} of {{Methylene}}, {{Polyenes}}, and {{Ozone}} from {{Heat}}-{{Bath Configuration Interaction}}},
	volume = {122},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpca.8b01554}}

@article{Christiansen_1991,
	author = {P. A. Christiansen},
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	title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
	volume = {95},
	year = {1991},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.461491},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.461491}}

@article{Christiansen_1998a,
	author = {Christiansen, Ove and Stanton, John F. and Gauss, J\"urgen},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1063/1.475801},
	issn = {0021-9606, 1089-7690},
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	language = {en},
	pages = {3987-4001},
	title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene},
	volume = {108},
	year = {1998},
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	journal = {Doklady Physics},
	pages = {443},
	title = {An Insufficient Adequacy of Node Surfaces of Multielectron Wave Functions in the Hartree--Fock Approximation},
	volume = {55},
	year = {2010}}

@article{Chuvylkin_2010a,
	author = {N. D. Chuvylkin and E. A. Smolenskiі and I. V. Kuzmin and N. S. Zefirov},
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@article{Cimiraglia_1985,
	author = {Cimiraglia, Renzo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.449362},
	file = {1%2E449362.pdf:/home/scemama/Dropbox/Zotero/storage/52SWQQR4/1%2E449362.pdf:application/pdf;1.449362.pdf:/home/scemama/Dropbox/Zotero/storage/E6WCUH8T/1.449362.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/HLPRZTEI/1.html:text/html},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {1746--1749},
	shorttitle = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques},
	title = {Second order perturbation correction to {CI} energies by use of diagrammatic techniques: {An} improvement to the {CIPSI} algorithm},
	urldate = {2017-11-14},
	volume = {83},
	year = {1985},
	Bdsk-Url-1 = {http://aip.scitation.org/doi/10.1063/1.449362},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.449362}}

@article{Cimiraglia_1987,
	author = {Cimiraglia, Renzo and Persico, Maurizio},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
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	pages = {39--47},
	shorttitle = {Recent advances in multireference second order perturbation {CI}},
	title = {Recent advances in multireference second order perturbation {CI}: {The} {CIPSI} method revisited},
	volume = {8},
	year = {1987}}

@article{Clima_2007,
	author = {Clima, Sergiu and Hendrickx, Marc F.A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1016/j.cplett.2007.01.073},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {341--345},
	publisher = {Elsevier BV},
	title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
	volume = {436},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.cplett.2007.01.073}}

@article{Cohen_2007,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1063/1.2741248},
	file = {/Users/loos/Zotero/storage/LV8BEL9G/Cohen et al. - 2007 - Development of exchange-correlation functionals wi.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {191109},
	title = {Development of Exchange-Correlation Functionals with Minimal Many-Electron Self-Interaction Error},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2741248}}

@article{Cohen_2008,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:51 +0100},
	doi = {10.1103/PhysRevB.77.115123},
	file = {/Users/loos/Zotero/storage/QYTAN7UQ/Cohen et al. - 2008 - Fractional charge perspective on the band gap in d.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	title = {Fractional Charge Perspective on the Band Gap in Density-Functional Theory},
	volume = {77},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.77.115123}}

@article{Cohen_2008a,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2987202},
	file = {/Users/loos/Zotero/storage/GG72PJT7/Cohen et al. - 2008 - Fractional spins and static correlation error in d.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {121104},
	title = {Fractional Spins and Static Correlation Error in Density Functional Theory},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2987202}}

@article{Cohen_2009,
	abstract = {In this work the behavior of MP2 for fractional occupations is investigated. The consideration of fractional charge behavior gives a simple derivation of an expression for the chemical potential (or the derivative of energy with respect to the number of electrons) of MP2. A generalized optimized effective potential formalism (OEP) has been developed in which the OEP is a nonlocal potential, which can be applied to explicit functionals of the orbitals and eigenvalues and also facilitates the evaluation of the chemical potential. The MP2 derivative improves upon the corresponding Koopmans' theorem in Hartree-Fock theory for the ionization energy and also gives a good estimate of the electron affinity. In strongly correlated systems with degeneracies and fractional spins, MP2 diverges, and another corrected second-order perturbative method ameliorates this failure for the energy but still does not recapture the correct behavior for the energy derivatives that yield the gap. Overall we present a view of wave function based methods and their behavior for fractional charges and spins that offers insight into the application of these methods to challenging chemical problems.},
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct8005419},
	file = {/Users/loos/Zotero/storage/KE5WMCA8/Cohen et al. - 2009 - Second-Order Perturbation Theory with Fractional C.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {786-792},
	title = {Second-{{Order Perturbation Theory}} with {{Fractional Charges}} and {{Fractional Spins}}},
	volume = {5},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct8005419}}

@article{Cohen_2012,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/cr200107z},
	file = {/Users/loos/Zotero/storage/TKMU8F5B/Cohen et al. - 2012 - Challenges for Density Functional Theory.pdf},
	issn = {0009-2665, 1520-6890},
	journal = {Chem. Rev.},
	language = {en},
	pages = {289-320},
	title = {Challenges for {{Density Functional Theory}}},
	volume = {112},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/cr200107z}}

@article{Cohen_2016,
	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.93.042511},
	file = {/Users/loos/Zotero/storage/T3UVHSB9/Cohen and Mori-S{\'a}nchez - 2016 - Landscape of an exact energy functional.pdf},
	issn = {2469-9926, 2469-9934},
	journal = {Phys. Rev. A},
	language = {en},
	title = {Landscape of an Exact Energy Functional},
	volume = {93},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.93.042511}}

@article{Crack_2014,
	author = {Crack, Jason C. and Green, Jeffrey and Thomson, Andrew J. and Brun, Nick E. Le},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ar5002507},
	issn = {1520-4898},
	journal = {Acc. Chem. Res.},
	pages = {3196--3205},
	publisher = {American Chemical Society (ACS)},
	title = {Iron--Sulfur Clusters as Biological Sensors: The Chemistry of Reactions with Molecular Oxygen and Nitric Oxide},
	volume = {47},
	year = {2014},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/ar5002507}}

@article{Daday_2012,
	author = {Daday, Csaba and Smart, Simon and Booth, George H. and Alavi, Ali and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300486d},
	file = {/Users/loos/Zotero/storage/APCJKTM8/Daday et al. - 2012 - Full Configuration Interaction Excitations of Ethe.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory. Comput.},
	language = {en},
	pages = {4441-4451},
	shorttitle = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}},
	title = {Full {{Configuration Interaction Excitations}} of {{Ethene}} and {{Butadiene}}: {{Resolution}} of an {{Ancient Question}}},
	volume = {8},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct300486d}}

@article{Dallos_2004,
	author = {Dallos, Michal and Lischka, Hans},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/s00214-003-0557-9},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	pages = {16-26},
	title = {A Systematic Theoretical Investigation of the Lowest Valence- and {{Rydberg}}-Excited Singlet States of Trans-Butadiene. {{The}} Character of the 1 1 {{B}} u ({{V}}) State Revisited},
	volume = {112},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00214-003-0557-9}}

@article{Dash_2018,
	author = {M. Dash and S. Moroni and A. Scemama and C. Filippi},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {arXiv:1804.09610},
	title = {Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo},
	year = {2018}}

@article{Delgado_2010,
	author = {Delgado, Juan Luis and Bouit, Pierre-Antoine and Filippone, Salvatore and Herranz, Ma\'Angeles and Mart\'in, Nazario},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/c003088k},
	issn = {1359-7345, 1364-548X},
	journal = {Chem. Comm.},
	language = {en},
	pages = {4853},
	shorttitle = {Organic Photovoltaics},
	title = {Organic Photovoltaics: A Chemical Approach},
	volume = {46},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1039/c003088k}}

@article{Deshpande_2008,
	author = {Vikram V. Deshpande and Marc Bockrath},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1038/nphys895},
	journal = {Nature Physics},
	pages = {314},
	title = {The one-dimensional Wigner crystal in carbon nanotubes},
	volume = {4},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1038/nphys895}}

@article{Deshpande_2010,
	author = {Vikram V. Deshpande and Marc Bockrath and Leonid I. Glazman and Amir Yacoby},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1038/nature08918},
	issn = {7286},
	journal = {Nature},
	pages = {209-216},
	title = {Electron liquids and solids in one dimension},
	volume = {464},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1038/nature08918}}

@article{Deur_2017,
	author = {Deur, Killian and Mazouin, Laurent and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.95.035120},
	file = {/Users/loos/Zotero/storage/966B9AIB/Deur et al. - 2017 - Exact ensemble density functional theory for excit.pdf},
	issn = {2469-9950, 2469-9969},
	journal = {Phys. Rev. B},
	language = {en},
	pages = {035120},
	shorttitle = {Exact Ensemble Density Functional Theory for Excited States in a Model System},
	title = {Exact Ensemble Density Functional Theory for Excited States in a Model System: {{Investigating}} the Weight Dependence of the Correlation Energy},
	volume = {95},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.95.035120}}

@article{Deur_2018,
	abstract = {Gross\textendash{}Oliveira\textendash{}Kohn density-functional theory (GOK-DFT) is an extension of DFT to excited states where the basic variable is the ensemble density, i.e. the weighted sum of ground- and excitedstate densities. The ensemble energy (i.e. the weighted sum of ground- and excited-state energies) can be obtained variationally as a functional of the ensemble density. Like in DFT, the key ingredient to model in GOK-DFT is the exchange-correlation functional. Developing density-functional approximations (DFAs) for ensembles is a complicated task as both density and weight dependencies should in principle be reproduced. In a recent paper [Phys. Rev. B 95, 035120 (2017)], the authors applied exact GOK-DFT to the simple but nontrivial Hubbard dimer in order to investigate (numerically) the importance of weight dependence in the calculation of excitation energies. In this work, we derive analytical DFAs for various density and correlation regimes by means of a Legendre\textendash{}Fenchel transform formalism. Both functional and density driven errors are evaluated for each DFA. Interestingly, when the ensemble exact-exchange-only functional is used, these errors can be large, in particular if the dimer is symmetric, but they cancel each other so that the excitation energies obtained by linear interpolation are always accurate, even in the strongly correlated regime.},
	archiveprefix = {arXiv},
	author = {Deur, Killian and Mazouin, Laurent and Senjean, Bruno and Fromager, Emmanuel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90124-7},
	file = {/Users/loos/Zotero/storage/2398CIXN/Deur et al. - 2018 - Exploring weight-dependent density-functional appr.pdf},
	journal = {Eur. Phys. J. B},
	keywords = {Physics - Chemical Physics,Condensed Matter - Strongly Correlated Electrons},
	language = {en},
	pages = {162},
	title = {Exploring Weight-Dependent Density-Functional Approximations for Ensembles in the {{Hubbard}} Dimer},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90124-7}}

@article{Deur_2019,
	author = {K. Deur and E. Fromager},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5084312},
	journal = {J. Chem. Phys.},
	pages = {094106},
	title = {Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation},
	volume = {150},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5084312}}

@article{Diedrich_2005,
	author = {Diedrich, Christian and L{\"u}chow, Arne and Grimme, Stefan},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1846654},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {021101},
	publisher = {AIP Publishing},
	title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
	volume = {122},
	year = {2005},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1846654}}

@article{Dierksen_2004,
	author = {Dierksen, M. and Grimme, S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {3544--3554},
	title = {A density functional calculation of the vibronic structure of electronic absorption spectra},
	volume = 120,
	year = 2004}

@article{Dirac_1930,
	author = {Dirac, P. A. M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1017/S0305004100016108},
	journal = {Proc. Cambridge Philos. Soc.},
	pages = {376},
	volume = 26,
	year = 1930,
	Bdsk-Url-1 = {https://doi.org/10.1017/S0305004100016108}}

@article{Doblhoff_Dier_2016,
	author = {Doblhoff-Dier, Katharina and Meyer, J{\"o}rg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00160},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	pages = {2583--2597},
	publisher = {American Chemical Society (ACS)},
	title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jctc.6b00160}}

@article{Dolgov_2004,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.10745},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	keywords = {nitrosomethane, excited states, torsion potential, CASSCF, MR-AQCC},
	pages = {589--597},
	publisher = {Wiley Subscription Services, Inc., A Wiley Company},
	title = {Ab Initio Description of the Structure and Dynamics of the Nitrosomethane Molecule in the First Excited Singlet and Triplet Electronic States},
	volume = {96},
	year = {2004},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10745}}

@article{Dolgov_2004b,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.10683},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	pages = {193--201},
	title = {Structure of the Nitrosomethane Molecule (CH$_3$NO) in the Ground Electronic State: Testing of Ab Initio Methods for the Description of Potential Energy Surface},
	volume = {96},
	year = {2004},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.10683}}

@article{Dolgov_2004c,
	author = {Dolgov, Eugeniy K. and Bataev, Vadim A. and Pupyshev, Vladimir I. and Godunov, Igor A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.20186},
	issn = {1097-461X},
	journal = {Int. J. Quantum Chem.},
	keywords = {excited electronic states, CASSCF, MR-CI, MR-AQCC, VibSCF},
	pages = {509--518},
	publisher = {John Wiley & Sons, Inc.},
	title = {Structure and Vibrations of the CF$_3$NO Molecule in the Ground and Lowest Excited Electronic States: A Test of Ab Initio Methods},
	volume = {100},
	year = {2004},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/qua.20186}}

@article{Dreuw_2003,
	author = {Dreuw, Andreas and Weisman, Jennifer L. and {Head-Gordon}, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1590951},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {2943-2946},
	title = {Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange},
	volume = {119},
	year = {2003},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1590951}}

@article{Dreuw_2004,
	author = {Dreuw, Andreas and Head-Gordon, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ja039556n},
	file = {/Users/loos/Zotero/storage/TSG4VHAB/Dreuw and Head-Gordon - 2004 - Failure of Time-Dependent Density Functional Theor.pdf},
	issn = {0002-7863, 1520-5126},
	journal = {J. Am. Chem. Soc.},
	language = {en},
	pages = {4007-4016},
	shorttitle = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}},
	title = {Failure of {{Time}}-{{Dependent Density Functional Theory}} for {{Long}}-{{Range Charge}}-{{Transfer Excited States}}: {{The Zincbacteriochlorin}}-{{Bacteriochlorin}} and {{Bacteriochlorophyll}}-{{Spheroidene Complexes}}},
	volume = {126},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja039556n}}

@article{Drowart_1967,
	author = {J. Drowart and A. Pattoret and S. Smoes},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Proc. Br. Ceram. Soc.},
	pages = {67−88},
	title = {Mass Spectrometric Studies of the Vaporization of Refractory Compounds},
	volume = {8},
	year = {1967}}

@article{Dubeck__2016,
	author = {Dubeck{\'y}, Mat{\'u}{\v s} and Mit\'a\v{s}, Lubos and Jure{\v c}ka, Petr},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.chemrev.5b00577},
	issn = {1520-6890},
	journal = {Chem. Rev.},
	pages = {5188--5215},
	publisher = {American Chemical Society (ACS)},
	title = {Noncovalent Interactions by Quantum Monte Carlo},
	volume = {116},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.chemrev.5b00577}}

@article{Dubecky_2010,
	author = {Dubeck{\'y}, M. and Derian, R. and Mitas, L. and {\v S}tich, I.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3506028},
	file = {/Users/loos/Zotero/storage/CRWWWYSF/Dubeck{\'y} et al. - 2010 - Ground and excited electronic states of azobenzene.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {244301},
	shorttitle = {Ground and Excited Electronic States of Azobenzene},
	title = {Ground and Excited Electronic States of Azobenzene: {{A}} Quantum {{Monte Carlo}} Study},
	volume = {133},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3506028}}

@article{Dumont_2008b,
	author = {Dumont, Elise and Loos, Pierre-Fran{\c c}ois and Laurent, Ad\`ele D. and Assfeld, Xavier},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct800161m},
	file = {/Users/loos/Zotero/storage/AU5GAG48/13.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {1171-1173},
	title = {Huge {{Disulfide}}-{{Linkage}}'{{S Electron Capture Variation Induced}} by $\alpha$-{{Helix Orientation}}},
	volume = {4},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct800161m}}

@article{Dumont_2009,
	author = {Dumont, \'Elise and Laurent, Ad\`ele D. and Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct900093h},
	file = {/Users/loos/Zotero/storage/DXBEWEYC/15.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {1700-1708},
	title = {Analyzing the {{Selectivity}} and {{Successiveness}} of a {{Two}}-{{Electron Capture}} on a {{Multiply Disulfide}}-{{Linked Protein}}},
	volume = {5},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct900093h}}

@article{Dumont_2010,
	author = {Dumont, \~Alise and Loos, Pierre-Fran\~A\textsection{}ois and Laurent, Ad\~A\textasciidieresis{}le D. and Assfeld, Xavier},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/qua.22072},
	file = {/Users/loos/Zotero/storage/4VG63LZM/20.pdf},
	issn = {00207608, 1097461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	pages = {513-523},
	title = {Electronic Effects and Ring Strain Influences on the Electron Uptake by Selenium-Containing Bonds},
	volume = {110},
	year = {2010},
	Bdsk-Url-1 = {https://doi.org/10.1002/qua.22072}}

@article{Dupuy_2015,
	author = {Dupuy, Nicolas and Bouaouli, Samira and Mauri, Francesco and Sorella, Sandro and Casula, Michele},
	date-added = {2020-01-01 21:36:51 +0100},
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	title = {Perspectives on Double-Excitations in {{TDDFT}}},
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@article{Filatov_1999,
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	author = {Filatov, Michael and Shaik, Sason},
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	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	pages = {429-437},
	title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
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@article{Filatov_2015,
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	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
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	pages = {184104},
	title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
	volume = {142},
	year = {2015},
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@inbook{Filatov_2015b,
	abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
	address = {Cham},
	author = {Filatov, Michael},
	booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/128_2015_630},
	editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
	file = {/Users/loos/Zotero/storage/IL7CHRFF/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
	isbn = {978-3-319-22080-2 978-3-319-22081-9},
	pages = {97-124},
	publisher = {{Springer International Publishing}},
	title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
	volume = {368},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}

@article{Filatov_2015c,
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	doi = {10.1002/wcms.1209},
	file = {/Users/loos/Zotero/storage/5BSWZ5ZF/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
	issn = {17590876},
	journal = {WIREs Comput. Mol. Sci.},
	language = {en},
	pages = {146-167},
	shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
	title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
	volume = {5},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}

@incollection{Filatov_2015d,
	abstract = {Ensemble density functional theory (DFT) is a novel time-independent formalism for obtaining excitation energies of many-body fermionic systems. A considerable advantage of ensemble DFT over the more common Kohn\textendash{}Sham (KS) DFT and time-dependent DFT formalisms is that it enables one to account for strong non-dynamic electron correlation in the ground and excited states of molecular systems in a transparent and accurate fashion. Despite its positive aspects, ensemble DFT has not so far found its way into the repertoire of methods of modern computational chemistry, probably because of the perceived lack of practically affordable implementations of the theory. The spin-restricted ensemble-referenced KS (REKS) method is perhaps the first computationally feasible implementation of the ideas behind ensemble DFT which enables one to describe accurately electronic transitions in a wide class of molecular systems, including strongly correlated molecules (biradicals, molecules undergoing bond breaking/formation), extended $\pi$-conjugated systems, donor\textendash{}acceptor charge transfer adducts, etc.},
	address = {Cham},
	author = {Filatov, Michael},
	booktitle = {Density-{{Functional Methods}} for {{Excited States}}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/128_2015_630},
	editor = {Ferr\'e, Nicolas and Filatov, Michael and {Huix-Rotllant}, Miquel},
	file = {/Users/loos/Zotero/storage/7MGLS9WA/Filatov - 2015 - Ensemble DFT Approach to Excited States of Strongl.pdf},
	isbn = {978-3-319-22080-2 978-3-319-22081-9},
	language = {en},
	pages = {97-124},
	publisher = {{Springer International Publishing}},
	title = {Ensemble {{DFT Approach}} to {{Excited States}} of {{Strongly Correlated Molecular Systems}}},
	volume = {368},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1007/128_2015_630}}

@article{Filatov_2015e,
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	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/wcms.1209},
	file = {/Users/loos/Zotero/storage/BEWPPY67/Filatov - 2015 - Spin-restricted ensemble-referenced Kohn-Sham meth.pdf},
	issn = {17590876},
	journal = {WIREs Comput. Mol. Sci.},
	language = {en},
	pages = {146-167},
	shorttitle = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method},
	title = {Spin-Restricted Ensemble-Referenced {{Kohn}}-{{Sham}} Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules},
	volume = {5},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1002/wcms.1209}}

@article{Filatov_2015f,
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	file = {/Users/loos/Zotero/storage/HEEF3N7Y/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {184104},
	title = {Ensemble Density Functional Theory Method Correctly Describes Bond Dissociation, Excited State Electron Transfer, and Double Excitations},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4919773}}

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	pages = {492-497},
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	language = {en},
	pages = {335-355},
	shorttitle = {{{NITROXYL}} ({{HNO}})},
	title = {{{NITROXYL}} ({{HNO}}): {{Chemistry}}, {{Biochemistry}}, and {{Pharmacology}}},
	volume = {45},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1146/annurev.pharmtox.45.120403.095959}}

@article{Fulscher_1992,
	author = {Fulscher, Markus P. and Andersson, Kerstin and Roos, Bjoern O.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/j100202a026},
	issn = {0022-3654, 1541-5740},
	journal = {J. Phys. Chem.},
	language = {en},
	pages = {9204-9212},
	shorttitle = {Toward an Accurate Molecular Orbital Theory for Excited States},
	title = {Toward an Accurate Molecular Orbital Theory for Excited States: The Azabenzenes},
	volume = {96},
	year = {1992},
	Bdsk-Url-1 = {https://doi.org/10.1021/j100202a026}}

@article{Galvez_2002,
	author = {G\'alvez, F. J. and Buend\i\'a, E. and Sarsa, A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1503776},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {6071-6082},
	title = {Excited States of Beryllium Atom from Explicitly Correlated Wave Functions},
	volume = {117},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1503776}}

@article{Garniron_2017,
	author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4992127},
	file = {/Users/loos/Zotero/storage/NHU2BWMZ/57.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {034101},
	title = {Hybrid Stochastic-Deterministic Calculation of the Second-Order Perturbative Contribution of Multireference Perturbation Theory},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4992127}}

@article{Garniron_2017a,
	author = {Garniron, Yann and Giner, Emmanuel and Malrieu, Jean-Paul and Scemama, Anthony},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4980034},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {154107},
	publisher = {AIP Publishing},
	title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
	volume = {146},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4980034}}

@article{Garniron_2017b,
	author = {Garniron, Yann and Scemama, Anthony and Loos, Pierre-Fran{\c c}ois and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4992127},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {034101},
	publisher = {AIP Publishing},
	title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4992127}}

@article{Garniron_2018,
	author = {Y. Garniron and A. Scemama and E. Giner and M. Caffarel and P. F. Loos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {064103},
	title = {Selected Configuration Interaction Dressed by Perturbation},
	volume = {149},
	year = {2018}}

@article{Garziano_2016,
	author = {Garziano, Luigi and Macr\`i, Vincenzo and Stassi, Roberto and Di Stefano, Omar and Nori, Franco and Savasta, Salvatore},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.117.043601},
	file = {/Users/loos/Zotero/storage/L994UR4E/Garziano et al. - 2016 - One Photon Can Simultaneously Excite Two or More A.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	title = {One {{Photon Can Simultaneously Excite Two}} or {{More Atoms}}},
	volume = {117},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.117.043601}}

@article{Giarrusso_2018,
	abstract = {Using the formalism of the conditional amplitude, we study the response part of the exchange-correlation potential in the strong-coupling limit of density functional theory, analyzing its peculiar features and comparing it with the response potential averaged over the coupling constant for small atoms and for the hydrogen molecule. We also use a simple one-dimensional model of a stretched heteronuclear molecule to derive exact properties of the response potential in the strong-coupling limit. The simplicity of the model allows us to unveil relevant features also of the exact Kohn-Sham potential and its different components, namely the appearance of a second peak in the correlation kinetic potential on the side of the most electronegative atom.},
	author = {Giarrusso, Sara and Vuckovic, Stefan and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.8b00386},
	file = {/Users/loos/Zotero/storage/WIEX8B37/Giarrusso et al. - 2018 - Response Potential in the Strong-Interaction Limit.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {4151-4167},
	shorttitle = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}},
	title = {Response {{Potential}} in the {{Strong}}-{{Interaction Limit}} of {{Density Functional Theory}}: {{Analysis}} and {{Comparison}} with the {{Coupling}}-{{Constant Average}}},
	volume = {14},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.8b00386}}

@article{Giarrusso_2018a,
	abstract = {The response part of the exchange-correlation potential of Kohn\textendash{}Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the potential in the limit of infinite interaction in density functional theory, showing that in the one-dimensional case it satisfies a very simple sum rule.},
	author = {Giarrusso, Sara and {Gori-Giorgi}, Paola and Giesbertz, Klaas J. H.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90301-8},
	file = {/Users/loos/Zotero/storage/6FTETEYK/Giarrusso et al. - 2018 - Sum-rules of the response potential in the strongl.pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	title = {Sum-Rules of the Response Potential in the Strongly-Interacting Limit of {{DFT}}},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90301-8}}

@article{Gidopoulos_2002,
	author = {Gidopoulos, N. I. and Papaconstantinou, P. G. and Gross, E. K. U.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.88.033003},
	journal = {Phys. Rev. Lett.},
	pages = {033003},
	title = {Spurious {{Interactions}}, and {{Their Correction}}, in the {{Ensemble}}-{{Kohn}}-{{Sham Scheme}} for {{Excited States}}},
	volume = {88},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.033003}}

@article{Gill_2012,
	author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/s00214-011-1069-7},
	file = {/Users/loos/Zotero/storage/A85Y7E9B/32.pdf},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	pages = {1069},
	title = {Uniform Electron Gases},
	volume = {131},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00214-011-1069-7}}

@article{Giner_2013,
	author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1139/cjc-2013-0017},
	issn = {1480-3291},
	journal = {Can. J. Chem.},
	pages = {879--885},
	publisher = {Canadian Science Publishing},
	title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
	volume = {91},
	year = {2013},
	Bdsk-Url-1 = {http://dx.doi.org/10.1139/cjc-2013-0017}}

@article{Giner_2015,
	author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +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},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4905528}}

@article{Giner_2016,
	author = {Giner, E. and David, G. and Scemama, A. and Malrieu, J. P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4940781},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {064101},
	publisher = {AIP Publishing},
	title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4940781}}

@article{Giner_2017a,
	author = {Giner, Emmanuel and Angeli, Celestino and Garniron, Yann and Scemama, Anthony and Malrieu, Jean-Paul},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4984616},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {224108},
	publisher = {AIP Publishing},
	title = {A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves},
	volume = {146},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.4984616}}

@article{Giner_2017b,
	author = {Giner, E. and Angeli, C. and Scemama, A. and Malrieu, J.-P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.comptc.2017.03.001},
	issn = {2210-271X},
	journal = {Comput. Theor. Chem.},
	pages = {134--140},
	publisher = {Elsevier BV},
	title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
	volume = {1116},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.comptc.2017.03.001}}

@article{Gordon_1979,
	author = {Robert D. Gordon and Paula Luck},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {http://dx.doi.org/10.1016/0009-2614(79)80276-6},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {480--483},
	title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
	volume = {65},
	year = {1979},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(79)80276-6}}

@article{Gori-Giorgi_2009,
	author = {{Gori-Giorgi}, Paola and Seidl, Michael and Vignale, G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.103.166402},
	file = {/Users/loos/Zotero/storage/N7UAPX2V/Gori-Giorgi et al. - 2009 - Density-Functional Theory for Strongly Interacting.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	title = {Density-{{Functional Theory}} for {{Strongly Interacting Electrons}}},
	volume = {103},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.103.166402}}

@article{Gorling_2015,
	author = {G\"orling, Andreas},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevB.91.245120},
	file = {/Users/loos/Zotero/storage/DNV6TU95/G{\"o}rling - 2015 - Exchange-correlation potentials with proper discon.pdf},
	issn = {1098-0121, 1550-235X},
	journal = {Phys. Rev. B},
	language = {en},
	title = {Exchange-Correlation Potentials with Proper Discontinuities for Physically Meaningful {{Kohn}}-{{Sham}} Eigenvalues and Band Structures},
	volume = {91},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevB.91.245120}}

@article{Gould_2013,
	author = {Gould, Tim and Dobson, John F.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4773284},
	file = {/Users/loos/Zotero/storage/IGEZZ6JP/Gould and Dobson - 2013 - The flexible nature of exchange, correlation, and .pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {014103},
	shorttitle = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics},
	title = {The Flexible Nature of Exchange, Correlation, and {{Hartree}} Physics: {{Resolving}} ``Delocalization'' Errors in a ``Correlation Free'' Density Functional},
	volume = {138},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4773284}}

@article{Gould_2014,
	author = {Gould, Tim and Toulouse, Julien},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.90.050502},
	file = {/Users/loos/Zotero/storage/QIMXFUQN/Gould and Toulouse - 2014 - Kohn-Sham potentials in exact density-functional t.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	pages = {050502},
	title = {Kohn-{{Sham}} Potentials in Exact Density-Functional Theory at Noninteger Electron Numbers},
	volume = {90},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.050502}}

@article{Gould_2017,
	author = {Gould, Tim and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.119.243001},
	file = {/Users/loos/Zotero/storage/PJUSVVIV/Gould and Pittalis - 2017 - Hartree and Exchange in Ensemble Density Functiona.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	pages = {243001},
	shorttitle = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}},
	title = {Hartree and {{Exchange}} in {{Ensemble Density Functional Theory}}: {{Avoiding}} the {{Nonuniqueness Disaster}}},
	volume = {119},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.243001}}

@article{Gould_2018a,
	author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-09-07 08:52:48 +0200},
	doi = {10.1063/1.5022832},
	file = {/Users/loos/Zotero/storage/C5DEDGG2/Gould et al. - 2018 - Charge transfer excitations from exact and approxi.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {174101},
	title = {Charge Transfer Excitations from Exact and Approximate Ensemble {{Kohn}}-{{Sham}} Theory},
	volume = {148},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5022832}}

@article{Gould_2019,
	author = {Gould, Tim and Pittalis, Stefano},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.123.016401},
	journal = {Phys. Rev. Lett.},
	pages = {016401},
	title = {Density-Driven Correlations in Many-Electron Ensembles: Theory and Application for Excited States},
	volume = {123},
	year = {2019},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.123.016401}}

@article{Gozem_2012,
	abstract = {The ground state potential energy surface of the retinal chromophore of visual pigments (e.g., bovine rhodopsin) features a low-lying conical intersection surrounded by regions with variable charge-transfer and diradical electronic structures. This implies that dynamic electron correlation may have a large effect on the shape of the force fields driving its reactivity. To investigate this effect, we focus on mapping the potential energy for three paths located along the ground state CASSCF potential energy surface of the penta-2,4-dieniminium cation taken as a minimal model of the retinal chromophore. The first path spans the bond length alternation coordinate and intercepts a conical intersection point. The other two are minimum energy paths along two distinct but kinetically competitive thermal isomerization coordinates. We show that the effect of introducing the missing dynamic electron correlation variationally (with MRCISD) and perturbatively (with the CASPT2, NEVPT2, and XMCQDPT2 methods) leads, invariably, to a stabilization of the regions with charge transfer character and to a significant reshaping of the reference CASSCF potential energy surface and suggesting a change in the dominating isomerization mechanism. The possible impact of such a correction on the photoisomerization of the retinal chromophore is discussed.},
	author = {Gozem, Samer and Huntress, Mark and Schapiro, Igor and Lindh, Roland and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct3003139},
	file = {/Users/loos/Zotero/storage/BBENY2RV/Gozem et al. - 2012 - Dynamic Electron Correlation Effects on the Ground.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {4069-4080},
	title = {Dynamic {{Electron Correlation Effects}} on the {{Ground State Potential Energy Surface}} of a {{Retinal Chromophore Model}}},
	volume = {8},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct3003139}}

@article{Gozem_2013,
	abstract = {This work investigates the performance of equation-ofmotion coupled-cluster (EOM-CC) methods for describing the changes in the potential energy surfaces of the penta-2,4-dieniminium cation, a reduced model of the retinal chromophore of visual pigments, due to dynamical electron correlation effects. The groundstate wave function of this model includes charge-transfer and diradical configurations whose weights vary along different displacements and are rapidly changing at the conical intersection between the ground and the first excited states, making the shape of the potential energy surface sensitive to a balanced description of nondynamical and dynamical correlation. Recently, variational (MRCISD) and perturbative (MRPT2) approaches for including dynamical correlation in CASSCF-based calculations were tested along three representative ground state paths. Here, we use the same three paths to compare the performance of single-reference EOM-CC methods against MRCISD and MRCISD+Q. We find that the spin-flip variant of EOM-CCSD with perturbative inclusion of triple excitations (dT or fT) produces potential energy profiles of the two lowest electronic states in quantitative agreement with MRCISD+Q (our highest-quality reference method). The nonparallelity errors and differences in vertical energy differences of the two surfaces along these scans are less than 1.4 kcal/mol (EOM-SF-CCSD(dT) versus MRCISD+Q). For comparison, the largest error of MRCISD versus MRCISD+Q is 1.7 kcal/mol. Our results show that the EOM-CC methods provide an alternative to multireference approaches and may be used to study photochemical systems like the one used in this work.},
	author = {Gozem, Samer and Krylov, Anna I. and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct300759z},
	file = {/Users/loos/Zotero/storage/DG2HDM7R/Gozem et al. - 2013 - Conical Intersection and Potential Energy Surface .pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {284-292},
	shorttitle = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}},
	title = {Conical {{Intersection}} and {{Potential Energy Surface Features}} of a {{Model Retinal Chromophore}}: {{Comparison}} of {{EOM}}-{{CC}} and {{Multireference Methods}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct300759z}}

@article{Gozem_2013a,
	author = {Gozem, Samer and Melaccio, Federico and Lindh, Roland and Krylov, Anna I. and Granovsky, Alexander A. and Angeli, Celestino and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct400460h},
	file = {/Users/loos/Zotero/storage/PNMIDT7G/Gozem et al. - 2013 - Mapping the Excited State Potential Energy Surface.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {4495-4506},
	title = {Mapping the {{Excited State Potential Energy Surface}} of a {{Retinal Chromophore Model}} with {{Multireference}} and {{Equation}}-of-{{Motion Coupled}}-{{Cluster Methods}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct400460h}}

@article{Gozem_2014,
	abstract = {We report and characterize ground-state and excited-state potential energy profiles using a variety of electronic structure methods along a loop lying on the branching plane associated with a conical intersection (CI) of a reduced retinal model, the penta-2,4-dieniminium cation (PSB3). Whereas the performance of the equation-of-motion coupled-cluster, density functional theory, and multireference methods had been tested along the excited- and ground-state paths of PSB3 in our earlier work, the ability of these methods to correctly describe the potential energy surface shape along a CI branching plane has not yet been investigated. This is the focus of the present contribution. We find, in agreement with earlier studies by others, that standard time-dependent DFT (TDDFT) does not yield the correct two-dimensional (i.e., conical) crossing along the branching plane but rather a one-dimensional (i.e., linear) crossing along the same plane. The same type of behavior is found for SS-CASPT2(IPEA=0), SS-CASPT2(IPEA=0.25), spin-projected SF-TDDFT, EOM-SF-CCSD, and, finally, for the reference MRCISD+Q method. In contrast, we found that MRCISD, CASSCF, MS-CASPT2(IPEA=0), MS-CASPT2(IPEA=0.25), XMCQDPT2, QD-NEVPT2, non-spin-projected SF-TDDFT, and SI-SA-REKS yield the expected conical crossing. To assess the effect of the different crossing topologies (i.e., linear or conical) on the PSB3 photoisomerization efficiency, we discuss the results of 100 semiclassical trajectories computed by CASSCF and SS-CASPT2(IPEA=0.25) for a PSB3 derivative. We show that for the same initial conditions, the two methods yield similar dynamics leading to isomerization quantum yields that differ by only a few percent.},
	author = {Gozem, Samer and Melaccio, Federico and Valentini, Alessio and Filatov, Michael and {Huix-Rotllant}, Miquel and Ferr\'e, Nicolas and Frutos, Luis Manuel and Angeli, Celestino and Krylov, Anna I. and Granovsky, Alexander A. and Lindh, Roland and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct500154k},
	file = {/Users/loos/Zotero/storage/VABYG9ND/Gozem et al. - 2014 - Shape of Multireference, Equation-of-Motion Couple.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {3074-3084},
	title = {Shape of {{Multireference}}, {{Equation}}-of-{{Motion Coupled}}-{{Cluster}}, and {{Density Functional Theory Potential Energy Surfaces}} at a {{Conical Intersection}}},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct500154k}}

@article{Grimme_2004,
	author = {Grimme, S. and Izgorodina, E. I.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Chem. Phys.},
	pages = {223--230},
	title = {Calculation of 0--0 Excitation Energies of Organic Molecules by CIS(D) Quantum Chemical Methods},
	volume = 305,
	year = {2004}}

@article{Gross_1988a,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2805},
	file = {/Users/loos/Zotero/storage/24I8IUKS/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	pages = {2805-2808},
	title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}

@article{Gross_1988b,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2809},
	file = {/Users/loos/Zotero/storage/V9XVGNHV/Gross et al. - 1988 - Density-functional theory for ensembles of fractio.pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	pages = {2809-2820},
	title = {Density-Functional Theory for Ensembles of Fractionally Occupied States. {{I}}. {{Basic}} Formalism},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2809}}

@article{Gross_1988c,
	author = {Gross, E. K. U. and Oliveira, L. N. and Kohn, W.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.37.2805},
	file = {/Users/loos/Zotero/storage/3T7YFYJX/Gross et al. - 1988 - Rayleigh-Ritz variational principle for ensembles .pdf},
	issn = {0556-2791},
	journal = {Phys. Rev. A},
	language = {en},
	pages = {2805-2808},
	title = {Rayleigh-{{Ritz}} Variational Principle for Ensembles of Fractionally Occupied States},
	volume = {37},
	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.37.2805}}

@article{Grossi_2017,
	abstract = {Exact pieces of information on the adiabatic connection integrand, W$\lambda$[$\rho$], which allows evaluation of the exchange-correlation energy of Kohn-Sham density functional theory, can be extracted from the leading terms in the strong coupling limit ($\lambda$ $\rightarrow$ $\infty$, where $\lambda$ is the strength of the electron-electron interaction). In this work, we first compare the theoretical prediction for the two leading terms in the strong coupling limit with data obtained via numerical implementation of the exact Levy functional in the simple case of two electrons confined in one dimension, confirming the asymptotic exactness of these two terms. We then carry out a first study on the incorporation of the Fermionic statistics at large coupling $\lambda$, both numerical and theoretical, confirming that spin effects enter at orders $\sim$e-$\surd\lambda$.},
	author = {Grossi, Juri and Kooi, Derk P. and Giesbertz, Klaas J. H. and Seidl, Michael and Cohen, Aron J. and {Mori-S\'anchez}, Paula and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.7b00998},
	file = {/Users/loos/Zotero/storage/N7476DG2/Grossi et al. - 2017 - Fermionic Statistics in the Strongly Correlated Li.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {6089-6100},
	title = {Fermionic {{Statistics}} in the {{Strongly Correlated Limit}} of {{Density Functional Theory}}},
	volume = {13},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.7b00998}}

@article{Grossman_2001,
	author = {Grossman, Jeffrey C. and Rohlfing, Michael and Mitas, Lubos and Louie, Steven G. and Cohen, Marvin L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.86.472},
	file = {/Users/loos/Zotero/storage/FGCU52SP/Grossman et al. - 2001 - High Accuracy Many-Body Calculational Approaches f.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	pages = {472-475},
	title = {High {{Accuracy Many}}-{{Body Calculational Approaches}} for {{Excitations}} in {{Molecules}}},
	volume = {86},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.86.472}}

@article{Grossman_2002,
	author = {Grossman, Jeffrey C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1487829},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {1434--1440},
	publisher = {AIP Publishing},
	title = {Benchmark quantum Monte Carlo calculations},
	volume = {117},
	year = {2002},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.1487829}}

@article{Guareschi_2013,
	author = {Guareschi, Riccardo and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct400876y},
	file = {/Users/loos/Zotero/storage/HJKGZLDW/Guareschi and Filippi - 2013 - Ground- and Excited-State Geometry Optimization of.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {5513-5525},
	title = {Ground- and {{Excited}}-{{State Geometry Optimization}} of {{Small Organic Molecules}} with {{Quantum Monte Carlo}}},
	volume = {9},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct400876y}}

@article{Guareschi_2014,
	author = {Guareschi, Riccardo and Floris, Franca Maria and Amovilli, Claudio and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ct500723s},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {5528-5537},
	shorttitle = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}},
	title = {Solvent {{Effects}} on {{Excited}}-{{State Structures}}: {{A Quantum Monte Carlo}} and {{Density Functional Study}}},
	volume = {10},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct500723s}}

@article{Guareschi_2016a,
	author = {Guareschi, Riccardo and Zulfikri, Habiburrahman and Daday, Csaba and Floris, Franca Maria and Amovilli, Claudio and Mennucci, Benedetta and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00044},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {1674-1683},
	shorttitle = {Introducing {{QMC}}/{{MMpol}}},
	title = {Introducing {{QMC}}/{{MMpol}}: {{Quantum Monte Carlo}} in {{Polarizable Force Fields}} for {{Excited States}}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00044}}

@article{Gwaltney_1995,
	author = {Steven R. Gwaltney and Rodney J. Bartlett},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {https://doi.org/10.1016/0009-2614(95)00608-7},
	issn = {0009-2614},
	journal = {Chem. Phys. Lett.},
	pages = {26--32},
	title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone},
	volume = {241},
	year = {1995},
	Bdsk-Url-1 = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
	Bdsk-Url-2 = {https://doi.org/10.1016/0009-2614(95)00608-7}}

@article{Ha_1972,
	author = {Ha, Tae-Kyu},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0022-2860(72)85029-4},
	issn = {00222860},
	journal = {J. Mol. Struct.},
	language = {en},
	pages = {171-178},
	title = {Ab Initio Calculation of Cis-Trans Isomerization in Glyoxal},
	volume = {12},
	year = {1972},
	Bdsk-Url-1 = {https://doi.org/10.1016/0022-2860(72)85029-4}}

@article{Hadad_1993,
	author = {Hadad, Christopher M. and Foresman, James B. and Wiberg, Kenneth B.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/j100119a010},
	journal = {J. Phys. Chem.},
	pages = {4293--4312},
	title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde},
	volume = {97},
	year = {1993},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/j100119a010}}

@article{Haghighi_Mood_2017,
	author = {Haghighi Mood, Kaveh and L{\"u}chow, Arne},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpca.7b05798},
	issn = {1520-5215},
	journal = {J. Phys. Chem. A},
	pages = {6165--6171},
	publisher = {American Chemical Society (ACS)},
	title = {Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS},
	volume = {121},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1021/acs.jpca.7b05798}}

@article{Hald_2002,
	author = {Hald, Kasper and J\o{}rgensen, Poul and Christiansen, Ove and Koch, Henrik},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1457431},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {5963-5970},
	title = {Implementation of Electronic Ground States and Singlet and Triplet Excitation Energies in Coupled Cluster Theory with Approximate Triples Corrections},
	volume = {116},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1457431}}

@article{Hammond_1987,
	author = {Brian L. Hammond and Peter J. Reynolds and William A. Lester},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.453345},
	journal = {J. Chem. Phys.},
	pages = {1130--1136},
	publisher = {{AIP} Publishing},
	title = {Valence quantum Monte Carlo with ab initio effective core potentials},
	volume = {87},
	year = 1987,
	Bdsk-Url-1 = {https://doi.org/10.1063%2F1.453345},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.453345}}

@article{Handy_1999,
	author = {Handy, Nicholas C. and Tozer, David J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1096-987X(19990115)20:1<106::AID-JCC11>3.0.CO;2-P},
	issn = {0192-8651, 1096-987X},
	journal = {J. Comput. Chem.},
	language = {en},
	pages = {106-113},
	title = {Excitation Energies of Benzene from {{Kohn}}-{{Sham}} Theory},
	volume = {20},
	year = {1999},
	Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1096-987X(19990115)20:1%3C106::AID-JCC11%3E3.0.CO;2-P}}

@article{Harbach_2014,
	author = {Harbach, Philipp H. P. and Wormit, Michael and Dreuw, Andreas},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4892418},
	file = {/Users/loos/Zotero/storage/GP5QMR6N/Harbach et al. - 2014 - The third-order algebraic diagrammatic constructio.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {064113},
	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},
	volume = {141},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4892418}}

@article{Hashimoto_1996,
	author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.471286},
	file = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {6244-6258},
	shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
	title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
	volume = {104},
	year = {1996},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}}

@article{Hashimoto_1996a,
	author = {Hashimoto, T. and Nakano, H. and Hirao, K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.471286},
	file = {/Users/loos/Zotero/storage/M979MTK8/Hashimoto et al. - 1996 - Theoretical study of the valence π→π excited stat.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {6244-6258},
	shorttitle = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes},
	title = {Theoretical Study of the Valence $\Pi\rightarrow\pi$* Excited States of Polyacenes: {{Benzene}} and Naphthalene},
	volume = {104},
	year = {1996},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.471286}}

@article{Hattig_2000,
	author = {H\"attig, C. and Weigend, F.},
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	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {5154--5161},
	title = {CC2 Excitation Energy Calculations on Large Molecules Using the Resolution of the Identity Approximation},
	volume = 113,
	year = 2000}

@article{Hattig12,
	author = {C. Hattig and W. Klopper and A. Kohn and D. P. Tew},
	date-added = {2020-01-01 21:36:51 +0100},
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	journal = {Chem. Rev.},
	pages = {4},
	volume = {112},
	year = {2012}}

@article{Hay_1974,
	author = {Hay, P. Jeffrey and Shavitt, Isaiah},
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	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1681456},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {2865-2877},
	title = {{\emph{Ab Initio}} Configuration Interaction Studies of the $\pi$-Electron States of Benzene},
	volume = {60},
	year = {1974},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1681456}}

@article{Head-Gordon_1994,
	author = {M. Head-Gordon and R. J. Rico and M. Oumi and T. J. Lee},
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	journal = {Chem. Phys. Lett.},
	title = {A Doubles Correction To Electronic Excited States From Configuration Interaction In The Space Of Single Substitutions},
	year = {1994}}

@article{Head-Gordon_1995,
	author = {Head-Gordon, M. and Maurice, D. and Oumi, M.},
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	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}}

@article{Helbig_2011,
	author = {Helbig, N. and Fuks, J.I. and Tokatly, I.V. and Appel, H. and Gross, E.K.U. and Rubio, A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.chemphys.2011.06.010},
	issn = {03010104},
	journal = {Chem. Phys.},
	language = {en},
	pages = {1-10},
	shorttitle = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons},
	title = {Time-Dependent Density-Functional and Reduced Density-Matrix Methods for Few Electrons: {{Exact}} versus Adiabatic Approximations},
	volume = {391},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1016/j.chemphys.2011.06.010}}

@book{Helgakerbook,
	author = {T. Helgaker and P. J{\o}rgensen and J. Olsen},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	owner = {joshua},
	publisher = {John Wiley \& Sons, Inc.},
	timestamp = {2014.11.24},
	title = {Molecular Electronic-Structure Theory},
	year = {2013}}

@article{Hirao_1983,
	author = {Hirao, K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.445594},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {5000-5010},
	title = {Direct Cluster Expansion Method. {{Application}} to Glyoxal},
	volume = {79},
	year = {1983},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.445594}}

@article{Hirata_2000,
	author = {Hirata, So and Nooijen, Marcel and Bartlett, Rodney J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/S0009-2614(00)00772-7},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	pages = {255-262},
	title = {High-Order Determinantal Equation-of-Motion Coupled-Cluster Calculations for Electronic Excited States},
	volume = {326},
	year = {2000},
	Bdsk-Url-1 = {https://doi.org/10.1016/S0009-2614(00)00772-7}}

@article{Hollauer_1991,
	author = {Hollauer, Eduardo and Nascimento, Marco Antonio Chaer},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0009-2614(91)90381-I},
	issn = {00092614},
	journal = {Chem. Phys. Lett.},
	language = {en},
	pages = {463-466},
	title = {A {{CASSCF}} Description of the N$\pi$* Singlet and Triplet Electronic Excited States of the Trans-Glyoxal Molecule},
	volume = {181},
	year = {1991},
	Bdsk-Url-1 = {https://doi.org/10.1016/0009-2614(91)90381-I}}

@article{Holmes_2016,
	author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00407},
	issn = {1549-9626},
	journal = {J. Chem. Theory Comput.},
	pages = {3674--3680},
	publisher = {American Chemical Society (ACS)},
	title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
	volume = {12},
	year = {2016},
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	file = {/Users/loos/Zotero/storage/6CVASLJL/Mazur and W{\l}odarczyk - 2009 - Application of the dressed time-dependent density .pdf},
	issn = {01928651, 1096987X},
	journal = {J. Comput. Chem.},
	language = {en},
	pages = {811-817},
	title = {Application of the Dressed Time-Dependent Density Functional Theory for the Excited States of Linear Polyenes},
	volume = {30},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1002/jcc.21102}}

@article{Mazur_2011,
	author = {Mazur, Grzegorz and Makowski, Marcin and W\l{}odarczyk, Rados\l{}aw and Aoki, Yuriko},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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	file = {/Users/loos/Zotero/storage/AY9ELBET/Mazur et al. - 2011 - Dressed TDDFT study of low-lying electronic excite.pdf},
	issn = {00207608},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	pages = {819-825},
	title = {Dressed {{TDDFT}} Study of Low-Lying Electronic Excited States in Selected Linear Polyenes and Diphenylopolyenes},
	volume = {111},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1002/qua.22876}}

@article{McDiarmid_1985,
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	language = {en},
	pages = {2147-2152},
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	volume = {83},
	year = {1985},
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@article{McDiarmid_1988,
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	issn = {0021-9606, 1089-7690},
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	language = {en},
	pages = {1255-1261},
	title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene},
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	year = {1988},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.455177}}

@article{McDonald_1933,
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@article{Melton_2016,
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	publisher = {American Physical Society (APS)},
	title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
	volume = {93},
	year = {2016},
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	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}}

@article{Merchan_1995,
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	doi = {10.1007/BF01125948},
	issn = {0040-5744, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	pages = {227-239},
	title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde},
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	year = {1995},
	Bdsk-Url-1 = {https://doi.org/10.1007/BF01125948}}

@article{Meyer_2009,
	author = {J. S. Meyer and K. A. Matveev},
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	doi = {10.1088/0953-8984/21/2/023203},
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	pages = {023203},
	title = {Wigner crystal physics in quantum wires},
	volume = {21},
	year = {2009},
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@article{Minezawa_2009,
	author = {Minezawa, Noriyuki and Gordon, Mark S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp908032x},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	pages = {12749-12753},
	shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
	title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
	volume = {113},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}}

@article{Minezawa_2009a,
	author = {Minezawa, Noriyuki and Gordon, Mark S.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/jp908032x},
	issn = {1089-5639, 1520-5215},
	journal = {J. Phys. Chem. A},
	language = {en},
	pages = {12749-12753},
	shorttitle = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}},
	title = {Optimizing {{Conical Intersections}} by {{Spin}}-{{Flip Density Functional Theory}}: {{Application}} to {{Ethylene}}},
	volume = {113},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1021/jp908032x}}

@article{Miranda_2005,
	author = {Miranda, Katrina M.},
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	issn = {00108545},
	journal = {Coord. Chem. Rev.},
	language = {en},
	pages = {433-455},
	title = {The Chemistry of Nitroxyl ({{HNO}}) and Implications in Biology},
	volume = {249},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1016/j.ccr.2004.08.010}}

@article{Mirtschink_2013,
	author = {Mirtschink, Andr\'e and Seidl, Michael and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.111.126402},
	file = {/Users/loos/Zotero/storage/MWU5VCE9/Mirtschink et al. - 2013 - Derivative Discontinuity in the Strong-Interaction.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	title = {Derivative {{Discontinuity}} in the {{Strong}}-{{Interaction Limit}} of {{Density}}-{{Functional Theory}}},
	volume = {111},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.111.126402}}

@article{Mitas_1991,
	author = {Lubo{\v{s}} Mit{\'{a}}{\v{s}} and Eric L. Shirley and David M. Ceperley},
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	publisher = {{AIP} Publishing},
	title = {Nonlocal pseudopotentials and diffusion Monte Carlo},
	volume = {95},
	year = 1991,
	Bdsk-Url-1 = {https://doi.org/10.1063%2F1.460849},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.460849}}

@inbook{Mitas_1993,
	author = {L. Mit\'a\v{s}},
	booktitle = {Computer Simulations Studies in Condensed Matter V},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	editor = {D. P. Landau and K. K. Mon and H. B. Sch\"uttler},
	pages = {94},
	publisher = {Springer, Berlin},
	year = {1993}}

@article{Mitas_1994,
	author = {L. Mit\'a\v{s}},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.49.4411},
	journal = {Phys. Rev. A},
	numpages = {0},
	pages = {4411--4414},
	publisher = {American Physical Society},
	title = {Quantum Monte Carlo calculation of the Fe atom},
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	year = {1994},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/PhysRevA.49.4411}}

@article{Mitas_2006,
	author = {Mitas, Lubos},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.96.240402},
	file = {/Users/loos/Zotero/storage/8RF2NYW3/Mitas - 2006 - Structure of Fermion Nodes and Nodal Cells.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	pages = {240402},
	title = {Structure of {{Fermion Nodes}} and {{Nodal Cells}}},
	volume = {96},
	year = {2006},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.96.240402}}

@article{Moreau_2004,
	author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1007/s00214-004-0581-4},
	file = {/Users/loos/Zotero/storage/I2GBGPYP/1.pdf},
	issn = {1432-881X, 1432-2234},
	journal = {Theor. Chem. Acc.},
	language = {en},
	shorttitle = {Solvent Effects on the Asymmetric {{Diels}}?},
	title = {Solvent Effects on the Asymmetric {{Diels}}?{{Alder}} Reaction between Cyclopentadiene and (?)-Menthyl Acrylate Revisited with the Three-Layer Hybrid Local Self-Consistent Field/Molecular Mechanics/Self-Consistent Reaction Field Method},
	volume = {112},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00214-004-0581-4}}

@article{Mori-Sanchez_2008,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.100.146401},
	file = {/Users/loos/Zotero/storage/Y4U67Q4C/Mori-S{\'a}nchez et al. - 2008 - Localization and Delocalization Errors in Density .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	title = {Localization and {{Delocalization Errors}} in {{Density Functional Theory}} and {{Implications}} for {{Band}}-{{Gap Prediction}}},
	volume = {100},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.100.146401}}

@article{Mori-Sanchez_2009,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.102.066403},
	file = {/Users/loos/Zotero/storage/Y55S3LBQ/Mori-S{\'a}nchez et al. - 2009 - Discontinuous Nature of the Exchange-Correlation F.pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	title = {Discontinuous {{Nature}} of the {{Exchange}}-{{Correlation Functional}} in {{Strongly Correlated Systems}}},
	volume = {102},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.102.066403}}

@article{Mori-Sanchez_2012,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J. and Yang, Weitao},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevA.85.042507},
	file = {/Users/loos/Zotero/storage/E9F5G9CV/Mori-S{\'a}nchez et al. - 2012 - Failure of the random-phase-approximation correlat.pdf},
	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	title = {Failure of the Random-Phase-Approximation Correlation Energy},
	volume = {85},
	year = {2012},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.85.042507}}

@article{Mori-Sanchez_2014,
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1039/C4CP01170H},
	file = {/Users/loos/Zotero/storage/EIX2IAFR/Mori-S{\'a}nchez and Cohen - 2014 - The derivative discontinuity of the exchange--corre.pdf},
	issn = {1463-9076, 1463-9084},
	journal = {Phys Chem Chem Phys},
	language = {en},
	pages = {14378-14387},
	title = {The Derivative Discontinuity of the Exchange\textendash{}Correlation Functional},
	volume = {16},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1039/C4CP01170H}}

@article{Mori-Sanchez_2018,
	abstract = {A stochastic minimization method for a real-space wave function, $\Psi$(r1, r2...rn), constrained to a chosen density, $\rho$(r), is developed. It enables the explicit calculation of the Levy constrained search, F[$\rho$] = min$\Psi\rightarrow\rho$\langle$\Psi$|T\^ + V\^ ee|$\Psi$\rangle, which gives the exact functional of density functional theory. This general method is illustrated in the evaluation of F[$\rho$] for densities in one dimension with a soft-Coulomb interaction. Additionally, procedures are given to determine the first and second functional derivatives, $\delta$F/$\delta\rho$(r) and $\delta$2F/[$\delta\rho$(r)$\delta\rho$(r${'}$)]. For a chosen external potential, v(r), the functional and its derivatives are used in minimizations over densities to give the exact energy, Ev, without needing to solve the Schr\"odinger equation.},
	author = {{Mori-S\'anchez}, Paula and Cohen, Aron J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpclett.8b02332},
	file = {/Users/loos/Zotero/storage/YCB2R94I/Mori-S{\'a}nchez and Cohen - 2018 - Exact Density Functional Obtained via the Levy Con.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	pages = {4910-4914},
	title = {Exact {{Density Functional Obtained}} via the {{Levy Constrained Search}}},
	volume = {9},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.8b02332}}

@article{Mosher_1973,
	author = {Mosher, Oren A. and Flicker, Wayne M. and Kuppermann, Aron},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1680030},
	issn = {0021-9606, 1089-7690},
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	pages = {6502-6511},
	title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact},
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	year = {1973},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1680030}}

@article{Muller_2001,
	author = {M{\"u}ller, Thomas and Lischka, Hans},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	day = {01},
	doi = {10.1007/s002140100286},
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	title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde},
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	year = {2001},
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@article{Nagy_1998,
	author = {Nagy, \'A},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1097-461X(1998)69:3<247::AID-QUA4>3.0.CO;2-V},
	file = {/Users/loos/Zotero/storage/28AU5L4W/Nagy - 1998 - Optimized potential method for ensembles of excite.pdf},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	pages = {247-254},
	title = {Optimized Potential Method for Ensembles of Excited States},
	volume = {69},
	year = {1998},
	Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)69:3%3C247::AID-QUA4%3E3.0.CO;2-V}}

@article{Nagy_2001,
	abstract = {Recently an optimized potential method (OPM) has been derived for ensembles of excited states. Here an alternative OPM is proposed. The ensemble Kohn\textendash{}Sham potential in the generalized version of the Krieger\textendash{}Li\textendash{}Iafrate approximation to the OPM method is obtained.},
	author = {Nagy, \'A.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0953-4075/34/12/305},
	file = {/Users/loos/Zotero/storage/N7CH5INL/Nagy - 2001 - An alternative optimized potential method for ense.pdf},
	issn = {0953-4075, 1361-6455},
	journal = {J. Phys. B At. Mol. Opt. Phys.},
	language = {en},
	pages = {2363-2370},
	title = {An Alternative Optimized Potential Method for Ensembles of Excited States},
	volume = {34},
	year = {2001},
	Bdsk-Url-1 = {https://doi.org/10.1088/0953-4075/34/12/305}}

@article{Nagy_2005,
	author = {Nagy, \'A. and Liu, S. and Bartolloti, L.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1871933},
	file = {/Users/loos/Zotero/storage/J4ZHPWPL/Nagy et al. - 2005 - Generalized density functional theory for degenera.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {134107},
	title = {Generalized Density Functional Theory for Degenerate States},
	volume = {122},
	year = {2005},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1871933}}

@article{Nakano_1993a,
	author = {Nakano, Haruyuki},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/0009-2614(93)89016-b},
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	pages = {372--378},
	publisher = {Elsevier BV},
	title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
	volume = {207},
	year = {1993},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
	Bdsk-Url-2 = {http://dx.doi.org/10.1016/0009-2614(93)89016-b}}

@article{Nakano_1993b,
	author = {Nakano, Haruyuki},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.465674},
	issn = {1089-7690},
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	pages = {7983--7992},
	publisher = {AIP Publishing},
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	year = {1993},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.465674}}

@article{Nakayama_1998,
	author = {Nakayama, Kenichi and Nakano, Haruyuki and Hirao, Kimihiko},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U},
	issn = {0020-7608, 1097-461X},
	journal = {Int. J. Quantum Chem.},
	language = {en},
	pages = {157-175},
	shorttitle = {Theoretical Study of The ?},
	title = {Theoretical Study of the ???* Excited States of Linear Polyenes: {{The}} Energy Gap between {{11Bu}}+ and {{21Ag}}? States and Their Character},
	volume = {66},
	year = {1998},
	Bdsk-Url-1 = {https://doi.org/10.1002/(SICI)1097-461X(1998)66:2%3C157::AID-QUA7%3E3.0.CO;2-U}}

@article{Nemec_2010,
	author = {Nemec, Norbert and Towler, Michael D. and Needs, R. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3288054},
	issn = {1089-7690},
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	publisher = {AIP Publishing},
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	volume = {132},
	year = {2010},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.3288054}}

@article{Nieto_2000,
	author = {Michael Martin Nieto},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Rev. A},
	pages = {034901},
	title = {Electrons above a helium surface and the one-dimensional Rydberg atom},
	volume = {61},
	year = {2000}}

@book{NISTbook,
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	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	editor = {F. W. J. Olver and D. W. Lozier and R. F. Boisvert and C. W. Clark},
	keywords = {maths},
	publisher = {Cambridge University Press},
	title = {NIST Handbook of Mathematical Functions},
	year = {2010}}

@article{Noga_1987,
	author = {Jozef Noga and Rodney J. Bartlett},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.452353},
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	title = {The Full CCSDT Model for Molecular Electronic Structure},
	volume = {86},
	year = {1987},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.452353}}

@article{Nooijen_1999,
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	title = {Bonding {{Conundrums}} in the {{C}} {\textsubscript{2}} {{Molecule}}: {{A Valence Bond Study}}},
	volume = {7},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1021/ct100577v}}

@article{Sundstrom_2014,
	author = {Sundstrom, Eric J. and {Head-Gordon}, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4868120},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {114103},
	title = {Non-Orthogonal Configuration Interaction for the Calculation of Multielectron Excited States},
	volume = {140},
	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4868120}}

@book{SzaboBook,
	address = {New York},
	author = {A. Szabo and N. S. Ostlund},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	keywords = {qmech},
	publisher = {McGraw-Hill},
	title = {Modern quantum chemistry},
	year = {1989}}

@article{Szalay_1990,
	author = {Szalay, P. G. and Cs\'asz\'ar, A. G. and Fogarasi, G. and Karpfen, A. and Lischka, H.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.459189},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {1246-1256},
	title = {An {\emph{a}} {\emph{b}} {\emph{i}} {\emph{n}} {\emph{i}} {\emph{t}} {\emph{i}} {\emph{o}} Study of the Structure and Vibrational Spectra of Allyl and 1,4-pentadienyl Radicals},
	volume = {93},
	year = {1990},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.459189}}

@article{Takahashi_1986,
	author = {Takahashi, M. and Paldus, J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.451241},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {1486-1501},
	shorttitle = {Time-dependent Coupled Cluster Approach},
	title = {Time-dependent Coupled Cluster Approach: {{Excitation}} Energy Calculation Using an Orthogonally Spin-adapted Formalism},
	volume = {85},
	year = {1986},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.451241}}

@article{Takano_2004,
	author = {Takano, Shuro and Yamamoto, Satoshi and Saito, Shuji},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1016/j.jms.2004.01.003},
	issn = {0022-2852},
	journal = {J. Mol. Spec.},
	pages = {137--144},
	publisher = {Elsevier BV},
	title = {The microwave spectrum of the FeS radical},
	volume = {224},
	year = {2004},
	Bdsk-Url-1 = {http://dx.doi.org/10.1016/j.jms.2004.01.003}}

@article{Tapavicza_2008,
	author = {Tapavicza, Enrico and Tavernelli, Ivano and Rothlisberger, Ursula and Filippi, Claudia and Casida, Mark E.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2978380},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {124108},
	title = {Mixed Time-Dependent Density-Functional Theory/Classical Trajectory Surface Hopping Study of Oxirane Photochemistry},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2978380}}

@article{Tarte_1954,
	author = {Tarte, P.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Bull. Soc. Chim. Belg.},
	pages = {525--541},
	title = {Recherches Spectroscopiques sur les Compos\'es Nitros\'es},
	volume = 63,
	year = 1954}

@article{Tawada_2004,
	author = {Tawada, Yoshihiro and Tsuneda, Takao and Yanagisawa, Susumu and Yanai, Takeshi and Hirao, Kimihiko},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.1688752},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {8425-8433},
	title = {A Long-Range-Corrected Time-Dependent Density Functional Theory},
	volume = {120},
	year = {2004},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.1688752}}

@article{Tellgren_2008,
	author = {E. I. Tellgren and A. Soncini and T. Helgaker},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {J. Chem. Phys.},
	pages = {154114},
	volume = {129},
	year = {2008}}

@article{Tellgren_2009,
	author = {E. I. Tellgren and T. Helgaker and A. Soncini},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Chem. Chem. Phys..},
	pages = {5489},
	volume = {11},
	year = {2009}}

@article{Theophilou_1979,
	abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
	author = {Theophilou, A K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0022-3719/12/24/013},
	file = {/Users/loos/Zotero/storage/BKC3FYW9/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
	issn = {0022-3719},
	journal = {J. Phys. C},
	language = {en},
	pages = {5419-5430},
	title = {The Energy Density Functional Formalism for Excited States},
	volume = {12},
	year = {1979},
	Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}}

@article{Theophilou_1979a,
	abstract = {In this paper it is shown that the density can be used as the basic variable for calculating the properties of excited states. The correspondence is not between an eigenstate and its density, as is the case with the ground state, but between the subspace spanned by the number of lowest-energy eigenstates and the sum of their densities. An extension of the Hohenberg-Kohn-Sham theory for excited states has also been developed. The equations derived are similar in form to those for the ground-state density but the interpretation is different. The lowest-order approximation of the present theory coincides with Slater's `transition-state' theory.},
	author = {Theophilou, A K},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1088/0022-3719/12/24/013},
	file = {/Users/loos/Zotero/storage/E5Y224GW/Theophilou - 1979 - The energy density functional formalism for excite.pdf},
	issn = {0022-3719},
	journal = {J. Phys. C Solid State Phys.},
	language = {en},
	pages = {5419-5430},
	title = {The Energy Density Functional Formalism for Excited States},
	volume = {12},
	year = {1979},
	Bdsk-Url-1 = {https://doi.org/10.1088/0022-3719/12/24/013}}

@article{Theophilou_2018,
	author = {Theophilou, Andreas K.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.5038262},
	file = {/Users/loos/Zotero/storage/3IRI7ZW8/Theophilou - 2018 - A novel density functional theory for atoms, molec.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {074104},
	title = {A Novel Density Functional Theory for Atoms, Molecules, and Solids},
	volume = {149},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.5038262}}

@article{Tognetti_2016,
	author = {Tognetti, Vincent and Loos, Pierre-Fran{\c c}ois},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4940919},
	file = {/Users/loos/Zotero/storage/B35RYULA/48.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {054108},
	title = {Natural Occupation Numbers in Two-Electron Quantum Rings},
	volume = {144},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4940919}}

@article{Toulouse_2007,
	author = {Toulouse, Julien and Umrigar, C. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2437215},
	issn = {1089-7690},
	journal = {J. Chem. Phys.},
	pages = {084102},
	publisher = {AIP Publishing},
	title = {Optimization of quantum Monte Carlo wave functions by energy minimization},
	volume = {126},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1063/1.2437215}}

@article{Toulouse_2008,
	author = {Toulouse, Julien and Umrigar, C. J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.2908237},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {174101},
	title = {Full Optimization of {{Jastrow}}\textendash{{Slater}} Wave Functions with Application to the First-Row Atoms and Homonuclear Diatomic Molecules},
	volume = {128},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.2908237}}

@article{Trail_2015,
	author = {J. R. Trail and R. J. Needs},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4907589},
	journal = {J. Chem. Phys.},
	pages = {064110},
	title = {Correlated electron pseudopotentials for 3d-transition metals},
	volume = {142},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4907589},
	Bdsk-Url-2 = {http://dx.doi.org/10.1063/1.4907589}}

@article{Troyer_2005,
	author = {M. Troyer and U.-J. Wiese},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	journal = {Phys. Rev. Lett.},
	pages = {170201},
	volume = {94},
	year = {2005}}

@article{Tuna_2015,
	author = {Tuna, Deniz and Lefrancois, Daniel and Wola\'nski, \L{}ukasz and Gozem, Samer and Schapiro, Igor and Andruni\'ow, Tadeusz and Dreuw, Andreas and Olivucci, Massimo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.5b00022},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {5758-5781},
	title = {Assessment of {{Approximate Coupled}}-{{Cluster}} and {{Algebraic}}-{{Diagrammatic}}-{{Construction Methods}} for {{Ground}}- and {{Excited}}-{{State Reaction Paths}} and the {{Conical}}-{{Intersection Seam}} of a {{Retinal}}-{{Chromophore Model}}},
	volume = {11},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.5b00022}}

@book{Ulrich_2012,
	address = {New York},
	author = {Ullrich, C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	publisher = {Oxford University Press},
	series = {Oxford Graduate Texts},
	title = {Time-Dependent Density-Functional Theory: Concepts and Applications},
	year = {2012}}

@inbook{Umrigar_1999,
	author = {C. J. Umrigar},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	editor = {M. P. Nightingale and C. J. Umrigar},
	pages = {129-160},
	publisher = {Kluwer Academic Press, Dordrecht},
	series = {NATO Science Series},
	title = {Quantum Monte Carlo Methods in Physics and Chemistry},
	year = {1999}}

@article{Umrigar_2005,
	author = {Umrigar, C. J. and Filippi, Claudia},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/physrevlett.94.150201},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	pages = {150201},
	publisher = {American Physical Society (APS)},
	title = {Energy and Variance Optimization of Many-Body Wave Functions},
	volume = {94},
	year = {2005},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.94.150201}}

@article{Umrigar_2007,
	author = {Umrigar, C. J. and Toulouse, Julien and Filippi, Claudia and Sorella, S. and Hennig, R. G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/physrevlett.98.110201},
	issn = {1079-7114},
	journal = {Phys. Rev. Lett.},
	pages = {110201},
	publisher = {American Physical Society (APS)},
	title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
	volume = {98},
	year = {2007},
	Bdsk-Url-1 = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
	Bdsk-Url-2 = {http://dx.doi.org/10.1103/physrevlett.98.110201}}

@article{Valone_1980,
	author = {Valone, Steven M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.440656},
	file = {/Users/loos/Zotero/storage/8IEEMICU/Valone - 1980 - A one‐to‐one mapping between one‐particle densitie.pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {4653-4655},
	title = {A One-to-one Mapping between One-particle Densities and Some {\emph{n}} -particle Ensembles},
	volume = {73},
	year = {1980},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.440656}}

@article{VanderLugt_1969,
	author = {{Van der Lugt}, W. Th. A. M. and Oosterhoff, Luitzen J.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/ja01050a019},
	issn = {0002-7863},
	journal = {Journal of the American Chemical Society},
	language = {en},
	pages = {6042-6049},
	title = {Symmetry Control and Photoinduced Reactions},
	volume = {91},
	year = {1969},
	Bdsk-Url-1 = {https://doi.org/10.1021/ja01050a019}}

@article{vanFaassen_2002,
	author = {{van Faassen}, M. and {de Boeij}, P. L. and {van Leeuwen}, R. and Berger, J. A. and Snijders, J. G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1103/PhysRevLett.88.186401},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	shorttitle = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}},
	title = {Ultranonlocality in {{Time}}-{{Dependent Current}}-{{Density}}-{{Functional Theory}}: {{Application}} to {{Conjugated Polymers}}},
	volume = {88},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.88.186401}}

@article{Vanzini_2018,
	abstract = {The spectral potential is the dynamical generalization of the Kohn\textendash{}Sham potential. It targets, in principle exactly, the spectral function in addition to the electronic density. Here we examine the spectral potential in one of the simplest solvable models exhibiting a non-trivial interplay between electron-electron interaction and inhomogeneity, namely the asymmetric Hubbard dimer. We discuss a general strategy to introduce approximations, which consists in calculating the spectral potential in the homogeneous limit (here represented by the symmetric Hubbard dimer) and importing it in the real inhomogeneous system through a suitable ``connector''. The comparison of different levels of approximation to the spectral potential with the exact solution of the asymmetric Hubbard dimer gives insights about the advantages and the difficulties of this connector strategy for applications in real materials.},
	author = {Vanzini, Marco and Reining, Lucia and Gatti, Matteo},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1140/epjb/e2018-90277-3},
	file = {/Users/loos/Zotero/storage/98HZJ25E/Vanzini et al. - 2018 - Spectroscopy of the Hubbard dimer the spectral po.pdf},
	issn = {1434-6028, 1434-6036},
	journal = {Eur. Phys. J. B},
	language = {en},
	shorttitle = {Spectroscopy of the {{Hubbard}} Dimer},
	title = {Spectroscopy of the {{Hubbard}} Dimer: The Spectral Potential},
	volume = {91},
	year = {2018},
	Bdsk-Url-1 = {https://doi.org/10.1140/epjb/e2018-90277-3}}

@article{Varandas_2008,
	author = {Varandas, A. J. C.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.3036115},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {234103},
	shorttitle = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings},
	title = {Extrapolation to the Complete-Basis-Set Limit and the Implications of Avoided Crossings: {{The X $\Sigma$1g}}+, {{B $\Delta$1g}}, and {{B}}${'}$ {{$\Sigma$1g}}+ States of {{C2}}},
	volume = {129},
	year = {2008},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3036115}}

@article{Vosko_1980,
	author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1139/p80-159},
	journal = {Can. J. Phys.},
	pages = {1200--1211},
	title = {Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis},
	volume = {58},
	year = {1980},
	Bdsk-Url-1 = {https://dx.doi.org/10.1139/p80-159}}

@article{Vuckovic_2016,
	abstract = {The construction of density-functional approximations is explored by modeling the adiabatic connection locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models are more amenable to the construction of size-consistent approximations than their global counterparts. In this work we use accurate input local ingredients to assess the accuracy of a range of local interpolation models against accurate exchange-correlation energy densities. The importance of the strictly correlated electrons (SCE) functional describing the strong coupling limit is emphasized, enabling the corresponding interpolated functionals to treat strong correlation effects. In addition to exploring the performance of such models numerically for the helium and beryllium isoelectronic series and the dissociation of the hydrogen molecule, an approximate analytic model is presented for the initial slope of the local adiabatic connection. Comparisons are made with approaches based on global models, and prospects for future approximations based on the local adiabatic connection are discussed.},
	author = {Vuckovic, Stefan and Irons, Tom J. P. and Savin, Andreas and Teale, Andrew M. and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00177},
	file = {/Users/loos/Zotero/storage/AB9FFH6Y/Vuckovic et al. - 2016 - Exchange--Correlation Functionals via Local Interpo.pdf},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {2598-2610},
	title = {Exchange\textendash{{Correlation Functionals}} via {{Local Interpolation}} along the {{Adiabatic Connection}}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00177}}

@article{Vuckovic_2017,
	abstract = {From a simplified version of the mathematical structure of the strong coupling limit of the exact exchange-correlation functional, we construct an approximation for the electronic repulsion energy at physical coupling strength, which is fully nonlocal. This functional is self-interaction free and yields energy densities within the definition of the electrostatic potential of the exchange-correlation hole that are locally accurate and have the correct asymptotic behavior. The model is able to capture strong correlation effects that arise from chemical bond dissociation, without relying on error cancellation. These features, which are usually missed by standard density functional theory (DFT) functionals, are captured by the highly nonlocal structure, which goes beyond the ``Jacob's ladder'' framework for functional construction, by using integrals of the density as the key ingredient. Possible routes for obtaining the full exchange-correlation functional by recovering the missing kinetic component of the correlation energy are also implemented and discussed.},
	author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jpclett.7b01113},
	file = {/Users/loos/Zotero/storage/YJUN4JS9/Vuckovic and Gori-Giorgi - 2017 - Simple Fully Nonlocal Density Functionals for Elec.pdf},
	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	pages = {2799-2805},
	title = {Simple {{Fully Nonlocal Density Functionals}} for {{Electronic Repulsion Energy}}},
	volume = {8},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpclett.7b01113}}

@article{Vuckovic_2017a,
	author = {Vuckovic, Stefan and Levy, Mel and {Gori-Giorgi}, Paola},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1063/1.4997311},
	file = {/Users/loos/Zotero/storage/4VRT9538/Vuckovic et al. - 2017 - Augmented potential, energy densities, and virial .pdf},
	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {214107},
	title = {Augmented Potential, Energy Densities, and Virial Relations in the Weak- and Strong-Interaction Limits of {{DFT}}},
	volume = {147},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4997311}}

@article{Vuckovic_2018,
	abstract = {Approximate exchange-correlation functionals built by modeling in a nonlinear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameter-free and satisfying different exact properties, but they also have a fundamental flaw: they violate the size-consistency condition, crucial to evaluate interaction energies of molecular systems. We show that size consistency in the AC-based functionals can be restored in a very simple way at no extra computational cost. Results on a large set of benchmark molecular interaction energies show that functionals based on the interaction strength interpolation approximations are significantly more accurate than second-order perturbation theory.},
	author = {Vuckovic, Stefan and {Gori-Giorgi}, Paola and Della Sala, Fabio and Fabiano, Eduardo},
	date-added = {2020-01-01 21:36:51 +0100},
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	title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
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@article{Wagner_2007,
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@article{Wang_2004,
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	pages = {12191},
	title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
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@article{Wang_2006,
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	pages = {2545-2550},
	title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
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	shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
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	language = {en},
	pages = {196803},
	shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
	title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
	volume = {89},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}

@article{Williamson_2002a,
	author = {Williamson, Andrew J. and Grossman, Jeffrey C. and Hood, Randolph Q. and Puzder, Aaron and Galli, Giulia},
	date-added = {2020-01-01 21:36:51 +0100},
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	file = {/Users/loos/Zotero/storage/XMBEEF79/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	pages = {196803},
	shorttitle = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}},
	title = {Quantum {{Monte Carlo Calculations}} of {{Nanostructure Optical Gaps}}: {{Application}} to {{Silicon Quantum Dots}}},
	volume = {89},
	year = {2002},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.89.196803}}

@article{Witek_2003,
	author = {Witek, Henryk A. and Nakano, Haruyuki and Hirao, Kimihiko},
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	language = {en},
	pages = {1390-1400},
	title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
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	journal = {J. Phys. Chem. A},
	language = {en},
	pages = {11923-11931},
	shorttitle = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes},
	title = {Problematic {{Energy Differences}} between {{Cumulenes}} and {{Poly}}-Ynes: {{Does This Point}} to a {{Systematic Improvement}} of {{Density Functional Theory}}?},
	volume = {106},
	year = {2002},
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	journal = {Computer Physics Communications},
	language = {en},
	pages = {1501-1514},
	shorttitle = {{{CheMPS2}}},
	title = {{{CheMPS2}}: {{A}} Free Open-Source Spin-Adapted Implementation of the Density Matrix Renormalization Group for Ab Initio Quantum Chemistry},
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@article{Wu_2007,
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@article{Xu_2013,
	abstract = {We present a new approach to calculating potential energy surfaces for photochemical reactions by combining self-consistent-field calculations for single-reference ground and excited states with symmetrycorrected spin-flip Tamm-Dancoff approximation calculations for multireference electronic states. The method is illustrated by an application with the M05-2X exchange-correlation functional to cis-trans isomerization of the penta-2,4-dieniminium cation, which is a model (with three conjugated double bonds) of the protonated Schiff base of retinal. We find good agreement with multireference configuration interaction-plus-quadruples (MRCISD+Q) wave function calculations along three key paths in the strong-interaction region of the ground and first excited singlet states.},
	author = {Xu, Xuefei and Gozem, Samer and Olivucci, Massimo and Truhlar, Donald G.},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
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	issn = {1948-7185},
	journal = {J. Phys. Chem. Lett.},
	language = {en},
	pages = {253-258},
	title = {Combined {{Self}}-{{Consistent}}-{{Field}} and {{Spin}}-{{Flip Tamm}}\textendash{{Dancoff Density Functional Approach}} to {{Potential Energy Surfaces}} for {{Photochemistry}}},
	volume = {4},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1021/jz301935x}}

@article{Yanai_2004,
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	language = {en},
	pages = {51-57},
	title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
	volume = {393},
	year = {2004},
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	language = {en},
	pages = {104114},
	title = {Extension of Many-Body Theory and Approximate Density Functionals to Fractional Charges and Fractional Spins},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.4817183}}

@article{Yang_2014,
	author = {Yang, Zeng-Hui and Trail, John R. and {Pribram-Jones}, Aurora and Burke, Kieron and Needs, Richard J. and Ullrich, Carsten A.},
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	journal = {Phys. Rev. A},
	language = {en},
	pages = {042501},
	title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
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	year = {2014},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}

@article{Yang_2017,
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	issn = {0031-9007, 1079-7114},
	journal = {Phys. Rev. Lett.},
	language = {en},
	pages = {033003},
	title = {Direct {{Extraction}} of {{Excitation Energies}} from {{Ensemble Density}}-{{Functional Theory}}},
	volume = {119},
	year = {2017},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.119.033003}}

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	issn = {1050-2947, 1094-1622},
	journal = {Phys. Rev. A},
	language = {en},
	title = {Correlation Energy of Anisotropic Quantum Dots},
	volume = {84},
	year = {2011},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevA.84.032513}}

@article{Zhao_2016,
	author = {Zhao, Luning and Neuscamman, Eric},
	date-added = {2020-01-01 21:36:51 +0100},
	date-modified = {2020-01-01 21:36:52 +0100},
	doi = {10.1021/acs.jctc.6b00480},
	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {3719-3726},
	title = {Equation of {{Motion Theory}} for {{Excited States}} in {{Variational Monte Carlo}} and the {{Jastrow Antisymmetric Geminal Power}} in {{Hilbert Space}}},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00480}}

@article{Zhou_2017,
	author = {Zhou, Xiaojun and Wang, Fan},
	date-added = {2020-01-01 21:36:51 +0100},
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	issn = {1096-987X},
	journal = {J. Comput. Chem.},
	keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
	pages = {798--806},
	title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
	volume = {38},
	year = {2017},
	Bdsk-Url-1 = {http://dx.doi.org/10.1002/jcc.24750}}

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	date-modified = {2020-01-01 21:36:52 +0100},
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	issn = {0021-9606, 1089-7690},
	journal = {J. Chem. Phys.},
	language = {en},
	pages = {124103},
	title = {Excited States of Methylene from Quantum {{Monte Carlo}}},
	volume = {131},
	year = {2009},
	Bdsk-Url-1 = {https://doi.org/10.1063/1.3220671}}

@article{Zimmerman_2011,
	author = {Zimmerman, Paul M. and Bell, Franziska and Casanova, David and {Head-Gordon}, Martin},
	date-added = {2020-01-01 21:36:51 +0100},
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	doi = {10.1021/ja208431r},
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	journal = {J. Am. Chem. Soc.},
	language = {en},
	pages = {19944-19952},
	shorttitle = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}},
	title = {Mechanism for {{Singlet Fission}} in {{Pentacene}} and {{Tetracene}}: {{From Single Exciton}} to {{Two Triplets}}},
	volume = {133},
	year = {2011},
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	title = {A Comparison between the {{Mo}}/Ller\textendash{}{{Plesset}} and {{Green}}'s Function Perturbative Approaches to the Calculation of the Correlation Energy in the Many-electron Problem},
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	title = {Fully Self-Consistent {{{\emph{GW}}}} Calculations for Atoms and Molecules},
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	issn = {1098-0121, 1550-235X},
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	language = {en},
	pages = {081104},
	shorttitle = {Beyond the {{G W}} Approximation},
	title = {Beyond the {{G W}} Approximation: {{A}} Second-Order Screened Exchange Correction},
	volume = {92},
	year = {2015},
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	shorttitle = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}},
	title = {Breaking the {{Theoretical Scaling Limit}} for {{Predicting Quasiparticle Energies}}: {{The Stochastic G W Approach}}},
	volume = {113},
	year = {2014},
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	author = {Neuhauser, Daniel and Baer, Roi and Zgid, Dominika},
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	issn = {1549-9618, 1549-9626},
	journal = {J. Chem. Theory Comput.},
	language = {en},
	pages = {5396--5403},
	title = {Stochastic {{Self}}-{{Consistent Second}}-{{Order Green}}'s {{Function Method}} for {{Correlation Energies}} of {{Large Electronic Systems}}},
	volume = {13},
	year = {2017},
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	issn = {17590876},
	journal = {WIREs Comput. Mol. Sci.},
	language = {en},
	pages = {123--142},
	shorttitle = {Electron Propagator Theory},
	title = {Electron Propagator Theory: An Approach to Prediction and Interpretation in Quantum Chemistry: {{Electron}} Propagator Theory},
	volume = {3},
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	author = {Pavlyukh, Y. and Uimonen, A.-M. and Stefanucci, G. and {van Leeuwen}, R.},
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	title = {Vertex {{Corrections}} for {{Positive}}-{{Definite Spectral Functions}} of {{Simple Metals}}},
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@article{Pavosevic_2017,
	author = {Pavo{\v s}evi{\'c}, Fabijan and Peng, Chong and Ortiz, J. V. and Valeev, Edward F.},
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	journal = {J. Chem. Phys.},
	language = {en},
	pages = {121101},
	shorttitle = {Communication},
	title = {Communication: {{Explicitly}} Correlated Formalism for Second-Order Single-Particle {{Green}}'s Function},
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	year = {2017},
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@article{Peng_2013,
	author = {Peng, Degao and Steinmann, Stephan N. and {van Aggelen}, Helen and Yang, Weitao},
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	language = {en},
	pages = {104112},
	title = {Equivalence of Particle-Particle Random Phase Approximation Correlation Energy and Ladder-Coupled-Cluster Doubles},
	volume = {139},
	year = {2013},
	Bdsk-Url-1 = {https://dx.doi.org/10.1063/1.4820556}}

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	author = {Adrian Stan and Pina Romaniello and Santiago Rigamonti and Lucia Reining and J A Berger},
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@article{Tarantino_2018,
	author = {Walter Tarantino and Bernardo S Mendoza and Pina Romaniello and J A Berger and Lucia Reining},
	journal = {J. Phys.: Condensed Matter},
	pages = {135602},
	title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient},
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	author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine},
	doi = {10.1103/PhysRevLett.114.156402},
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	pages = {156402},
	publisher = {American Physical Society},
	title = {Nonexistence of the Luttinger-Ward Functional and Misleading Convergence of Skeleton Diagrammatic Series for Hubbard-Like Models},
	volume = {114},
	year = {2015},
	Bdsk-Url-1 = {https://doi.org/10.1103/PhysRevLett.114.156402}}

@article{Schaefer_2013,
	author = {Sch\"afer, T. and Rohringer, G. and Gunnarsson, O. and Ciuchi, S. and Sangiovanni, G. and Toschi, A.},
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	pages = {246405},
	publisher = {American Physical Society},
	title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level},
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	year = {2013},
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@article{Schaefer_2016,
	author = {Sch\"afer, T. and Ciuchi, S. and Wallerberger, M. and Thunstr\"om, P. and Gunnarsson, O. and Sangiovanni, G. and Rohringer, G. and Toschi, A.},
	doi = {10.1103/PhysRevB.94.235108},
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	numpages = {25},
	pages = {235108},
	publisher = {American Physical Society},
	title = {Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint},
	volume = {94},
	year = {2016},
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@article{Rossi_2015,
	abstract = {Recently, Kozik, Ferrero and Georges discovered numerically that for a family of fundamental models of interacting fermions, the self-energy ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn1.gif] {${\rm{\Sigma }}[G]$} is a multi-valued functional of the fully dressed single-particle propagator G , and that the skeleton diagrammatic series ##IMG## [http://ej.iop.org/images/1751-8121/48/48/485202/jpaaa05f8ieqn2.gif] {${{\rm{\Sigma }}}_{{\rm{bold}}}[G]$} converges to the wrong branch above a critical interaction strength. We consider the zero space-time dimensional case, where the same mathematical phenomena appear from elementary algebra. We also find a similar phenomenology for the fully bold formalism built on the fully dressed single-particle propagator and pair propagator.},
	author = {Riccardo Rossi and F{\'e}lix Werner},
	date-modified = {2018-07-18 13:15:08 +0000},
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	title = {Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions},
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	year = {2015},
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	title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
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	title = {Optical spectra and exchange-correlation effects in molecular crystals},
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	numpages = {11},
	pages = {125307},
	publisher = {American Physical Society},
	title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles},
	volume = {85},
	year = {2012},
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@article{Cudazzo_2012,
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	doi = {10.1103/PhysRevB.86.195307},
	journal = {Phys. Rev. B},
	numpages = {8},
	pages = {195307},
	publisher = {American Physical Society},
	title = {Excitons in Molecular Crystals From First-Principles Many-Body Perturbation Theory: Picene Versus Pentacene},
	volume = {86},
	year = {2012},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.86.195307}}

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	doi = {10.1103/PhysRevB.91.205111},
	journal = {Phys. Rev. B},
	numpages = {8},
	pages = {205111},
	publisher = {American Physical Society},
	title = {All-Electron GW+Bethe-Salpeter Calculations on Small Molecules},
	volume = {91},
	year = {2015},
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	doi = {10.1103/PhysRevB.96.195115},
	journal = {Phys. Rev. B},
	numpages = {7},
	pages = {195115},
	publisher = {American Physical Society},
	title = {Simple many-body based screening mixing ansatz for improvement of $GW$/Bethe-Salpeter equation excitation energies of molecular systems},
	volume = {96},
	year = {2017},
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	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.96.195115}}

@article{Cocchi_2015,
	author = {Cocchi, Caterina and Draxl, Claudia},
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	doi = {10.1103/PhysRevB.92.205105},
	journal = {Phys. Rev. B},
	numpages = {7},
	pages = {205105},
	publisher = {American Physical Society},
	title = {Bound Excitons and Many-Body Effects in X-Ray Absorption Spectra of Azobenzene-Functionalized Self-Assembled Monolayers},
	volume = {92},
	year = {2015},
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	publisher = {American Physical Society},
	title = {Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach},
	volume = {119},
	year = {2017},
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	pages = {187402},
	publisher = {American Physical Society},
	title = {Renormalization of Optical Excitations in Molecules Near a Metal Surface},
	volume = {106},
	year = {2011},
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	title = {Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory},
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@article{Duchemin_2012,
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	numpages = {6},
	pages = {167801},
	publisher = {American Physical Society},
	title = {Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study},
	volume = {109},
	year = {2012},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801},
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	doi = {10.1021/acs.jctc.6b00163},
	journal = {J. Chem. Theory Comput.},
	pages = {2834-2842},
	title = {Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes},
	volume = {12},
	year = {2016},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.6b00163}}

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	doi = {10.1103/PhysRevB.91.155109},
	journal = {Phys. Rev. B},
	numpages = {9},
	pages = {155109},
	publisher = {American Physical Society},
	title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients},
	volume = {91},
	year = {2015},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.91.155109}}

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	doi = {10.1103/PhysRevB.93.100301},
	journal = {Phys. Rev. B},
	numpages = {6},
	pages = {100301},
	publisher = {American Physical Society},
	title = {Correlation Effects on Electron-Phonon Coupling in Semiconductors: Many-Body Theory Along Thermal Lines},
	volume = {93},
	year = {2016},
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	doi = {10.1103/PhysRevLett.122.186402},
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	numpages = {6},
	pages = {186402},
	publisher = {American Physical Society},
	title = {Electron-Phonon Coupling from Ab Initio Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in ${\mathrm{Ba}}_{1\ensuremath{-}x}{\mathrm{K}}_{x}{\mathrm{BiO}}_{3}$},
	volume = {122},
	year = {2019},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevLett.122.186402}}

@article{Maggio_2016,
	author = {Maggio, Emanuele and Kresse, Georg},
	doi = {10.1103/PhysRevB.93.235113},
	journal = {Phys. Rev. B},
	numpages = {12},
	pages = {235113},
	publisher = {American Physical Society},
	title = {Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation},
	volume = {93},
	year = {2016},
	Bdsk-Url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113},
	Bdsk-Url-2 = {https://doi.org/10.1103/PhysRevB.93.235113}}
