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+%% This BibTeX bibliography file was created using BibDesk.
+%% http://bibdesk.sourceforge.net/
+
+%% Created for Pierre-Francois Loos at 2022-02-14 14:04:41 +0100 
+
+
+%% Saved with string encoding Unicode (UTF-8) 
+
+
+
+@article{Bannwarth_2020,
+	author = {Bannwarth,Christoph and Yu,Jimmy K. and Hohenstein,Edward G. and Mart{\'\i}nez,Todd J.},
+	date-added = {2022-02-14 14:04:04 +0100},
+	date-modified = {2022-02-14 14:04:20 +0100},
+	doi = {10.1063/5.0003985},
+	journal = {J. Chem. Phys.},
+	number = {2},
+	pages = {024110},
+	title = {Hole--hole Tamm--Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation},
+	volume = {153},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1063/5.0003985}}
+
+@article{Shenvi_2014,
+	author = {Shenvi,Neil and van Aggelen,Helen and Yang,Yang and Yang,Weitao},
+	date-added = {2022-02-14 14:01:54 +0100},
+	date-modified = {2022-02-14 14:02:12 +0100},
+	doi = {10.1063/1.4886584},
+	journal = {J. Chem. Phys},
+	number = {2},
+	pages = {024119},
+	title = {Tensor hypercontracted ppRPA: Reducing the cost of the particle-particle random phase approximation from O(r 6) to O(r 4)},
+	volume = {141},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4886584}}
+
+@article{Bene_1971,
+	author = {Bene,Janet E. Del and Ditchfield,R. and Pople,J. A.},
+	date-added = {2022-02-12 16:38:31 +0100},
+	date-modified = {2022-02-12 16:38:45 +0100},
+	doi = {10.1063/1.1676398},
+	journal = {J. Chem. Phys.},
+	number = {5},
+	pages = {2236-2241},
+	title = {Self‐Consistent Molecular Orbital Methods. X. Molecular Orbital Studies of Excited States with Minimal and Extended Basis Sets},
+	volume = {55},
+	year = {1971},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1676398}}
+
+@article{Veril_2021,
+	abstract = {Abstract We describe our efforts of the past few years to create a large set of more than 500 highly accurate vertical excitation energies of various natures (π → π*, n → π*, double excitation, Rydberg, singlet, doublet, triplet, etc.) in small- and medium-sized molecules. These values have been obtained using an incremental strategy which consists in combining high-order coupled cluster and selected configuration interaction calculations using increasingly large diffuse basis sets in order to reach high accuracy. One of the key aspects of the so-called QUEST database of vertical excitations is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating theoretical cross comparisons. Following this composite protocol, we have been able to produce theoretical best estimates (TBEs) with the aug-cc-pVTZ basis set for each of these transitions, as well as basis set corrected TBEs (i.e., near the complete basis set limit) for some of them. The TBEs/aug-cc-pVTZ have been employed to benchmark a large number of (lower-order) wave function methods such as CIS(D), ADC(2), CC2, STEOM-CCSD, CCSD, CCSDR(3), CCSDT-3, ADC(3), CC3, NEVPT2, and so on (including spin-scaled variants). In order to gather the huge amount of data produced during the QUEST project, we have created a website (https://lcpq.github.io/QUESTDB\_website) where one can easily test and compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the type of basis set, and so on. We hope that the present review will provide a useful summary of our effort so far and foster new developments around excited-state methods. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods},
+	author = {V{\'e}ril, Micka{\"e}l and Scemama, Anthony and Caffarel, Michel and Lipparini, Filippo and Boggio-Pasqua, Martial and Jacquemin, Denis and Loos, Pierre-Fran{\c c}ois},
+	date-added = {2022-02-10 15:54:20 +0100},
+	date-modified = {2022-02-10 15:54:43 +0100},
+	doi = {https://doi.org/10.1002/wcms.1517},
+	journal = {WIREs Comput. Mol. Sci.},
+	pages = {e1517},
+	title = {QUESTDB: A database of highly accurate excitation energies for the electronic structure community},
+	volume = {11},
+	bdsk-url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1517},
+	bdsk-url-2 = {https://doi.org/10.1002/wcms.1517}}
+
+@article{Duchemin_2021,
+	author = {Duchemin, Ivan and Blase, Xavier},
+	date-added = {2022-02-09 11:20:26 +0100},
+	date-modified = {2022-02-09 11:20:41 +0100},
+	doi = {10.1021/acs.jctc.1c00101},
+	journal = {J. Chem. Theory Comput.},
+	number = {4},
+	pages = {2383-2393},
+	title = {Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space--Time Approach},
+	volume = {17},
+	year = {2021},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00101}}
+
+@article{Davidson_1975,
+	author = {E. R. Davidson},
+	date-added = {2022-02-09 11:13:35 +0100},
+	date-modified = {2022-02-09 11:13:35 +0100},
+	doi = {10.1016/0021-9991(75)90065-0},
+	journal = {J. Comput. Phys.},
+	pages = {87--94},
+	title = {The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices},
+	volume = {17},
+	year = {1975},
+	bdsk-url-1 = {https://doi.org/10.1016/0021-9991(75)90065-0}}
+
+@article{Bruneval_2021,
+	abstract = {We use the GW100 benchmark set to systematically judge the quality of several perturbation theories against high-level quantum chemistry methods. First of all, we revisit the reference CCSD(T) ionization potentials for this popular benchmark set and establish a revised set of CCSD(T) results. Then, for all of these 100 molecules, we calculate the HOMO energy within second and third-order perturbation theory (PT2 and PT3), and, GW as post-Hartree-Fock methods. We found GW to be the most accurate of these three approximations for the ionization potential, by far. Going beyond GW by adding more diagrams is a tedious and dangerous activity: We tried to complement GW with second-order exchange (SOX), with second-order screened exchange (SOSEX), with interacting electron-hole pairs (W<sub>TDHF</sub>), and with a GW density-matrix (γ<sup>GW</sup>). Only the γ<sup>GW</sup> result has a positive impact. Finally using an improved hybrid functional for the non-interacting Green's function, considering it as a cheap way to approximate self-consistency, the accuracy of the simplest GW approximation improves even more. We conclude that GW is a miracle: Its subtle balance makes GW both accurate and fast.},
+	author = {Bruneval, Fabien and Dattani, Nike and van Setten, Michiel J.},
+	date-added = {2022-01-26 15:11:16 +0100},
+	date-modified = {2022-01-26 15:11:31 +0100},
+	doi = {10.3389/fchem.2021.749779},
+	journal = {Front. Chem.},
+	title = {The GW Miracle in Many-Body Perturbation Theory for the Ionization Potential of Molecules},
+	volume = {9},
+	year = {2021},
+	bdsk-url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2021.749779},
+	bdsk-url-2 = {https://doi.org/10.3389/fchem.2021.749779}}
+
+@article{vanAggelen_2014,
+	author = {van Aggelen,Helen and Yang,Yang and Yang,Weitao},
+	date-added = {2021-11-04 09:35:22 +0100},
+	date-modified = {2021-11-04 09:35:40 +0100},
+	doi = {10.1063/1.4865816},
+	journal = {J. Chem. Phys.},
+	number = {18},
+	pages = {18A511},
+	title = {Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation},
+	volume = {140},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4865816}}
+
+@article{Bintrim_2021a,
+	author = {Bintrim,Sylvia J. and Berkelbach,Timothy C.},
+	date-added = {2021-11-03 22:50:51 +0100},
+	date-modified = {2021-11-03 22:51:09 +0100},
+	doi = {10.1063/5.0035141},
+	journal = {J. Chem. Phys.},
+	number = {4},
+	pages = {041101},
+	title = {Full-frequency GW without frequency},
+	volume = {154},
+	year = {2021},
+	bdsk-url-1 = {https://doi.org/10.1063/5.0035141}}
+
+@misc{Bintrim_2021b,
+	archiveprefix = {arXiv},
+	author = {Sylvia J. Bintrim and Timothy C. Berkelbach},
+	date-added = {2021-11-03 22:49:47 +0100},
+	date-modified = {2021-11-03 22:50:18 +0100},
+	eprint = {2110.03850},
+	primaryclass = {cond-mat.mtrl-sci},
+	title = {Full-frequency dynamical Bethe-Salpeter equation without frequency and a study of double excitations},
+	year = {2021}}
+
+@article{Loos_2021,
+	author = {Loos, Pierre-Fran{\c c}ois and Comin, Massimiliano and Blase, Xavier and Jacquemin, Denis},
+	date-added = {2021-11-03 16:57:23 +0100},
+	date-modified = {2021-11-03 16:57:41 +0100},
+	doi = {10.1021/acs.jctc.1c00226},
+	journal = {J. Chem. Theory Comput.},
+	number = {6},
+	pages = {3666-3686},
+	title = {Reference Energies for Intramolecular Charge-Transfer Excitations},
+	volume = {17},
+	year = {2021},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00226}}
+
+@article{Shepherd_2014,
+	author = {Shepherd, James J. and Henderson, Thomas M. and Scuseria, Gustavo E.},
+	date-added = {2021-11-03 16:10:31 +0100},
+	date-modified = {2021-11-03 16:10:38 +0100},
+	doi = {10.1103/PhysRevLett.112.133002},
+	issue = {13},
+	journal = {Phys. Rev. Lett.},
+	month = {Apr},
+	numpages = {5},
+	pages = {133002},
+	publisher = {American Physical Society},
+	title = {Range-Separated Brueckner Coupled Cluster Doubles Theory},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.112.133002},
+	volume = {112},
+	year = {2014},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.112.133002},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.112.133002}}
+
+@article{Gukelberger_2015,
+	author = {Gukelberger, Jan and Huang, Li and Werner, Philipp},
+	date-added = {2021-11-03 15:21:15 +0100},
+	date-modified = {2021-11-03 15:21:32 +0100},
+	doi = {10.1103/PhysRevB.91.235114},
+	issue = {23},
+	journal = {Phys. Rev. B},
+	month = {Jun},
+	numpages = {13},
+	pages = {235114},
+	title = {On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime},
+	volume = {91},
+	year = {2015},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.235114},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.91.235114}}
+
+@article{vonFriesen_2010,
+	author = {Puig von Friesen, Marc and Verdozzi, C. and Almbladh, C.-O.},
+	date-added = {2021-11-03 15:20:12 +0100},
+	date-modified = {2021-11-03 15:20:21 +0100},
+	doi = {10.1103/PhysRevB.82.155108},
+	issue = {15},
+	journal = {Phys. Rev. B},
+	month = {Oct},
+	numpages = {19},
+	pages = {155108},
+	publisher = {American Physical Society},
+	title = {Kadanoff-Baym dynamics of Hubbard clusters: Performance of many-body schemes, correlation-induced damping and multiple steady and quasi-steady states},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.82.155108},
+	volume = {82},
+	year = {2010},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.82.155108},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.82.155108}}
+
+@article{Bickers_1989,
+	abstract = {We discuss the solution of nontrivial conserving approximations for electronic correlation functions in systems with strong collective fluctuations. The formal properties of conserving approximations have been well known for over twenty years, but numerical solutions have been limited to Hartree-Fock level. We extend the formal analysis of Baym and Kadanoff in order to derive the simplest self-consistent approximation based on exchange of fluctuations in the particle-hole and particle-particle channels. We then describe a practical technique for calculating self-consistent single-particle Green's functions and solving the finite-temperature Bethe-Salpeter equation for electrons on a lattice.},
+	author = {N.E Bickers and D.J Scalapino},
+	date-added = {2021-11-03 15:18:58 +0100},
+	date-modified = {2021-11-03 15:24:13 +0100},
+	doi = {https://doi.org/10.1016/0003-4916(89)90359-X},
+	issn = {0003-4916},
+	journal = {Ann. Phys.},
+	number = {1},
+	pages = {206-251},
+	title = {Conserving approximations for strongly fluctuating electron systems. I. Formalism and calculational approach},
+	url = {https://www.sciencedirect.com/science/article/pii/000349168990359X},
+	volume = {193},
+	year = {1989},
+	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/000349168990359X},
+	bdsk-url-2 = {https://doi.org/10.1016/0003-4916(89)90359-X}}
+
+@article{Bickers_1991,
+	author = {Bickers, N. E. and White, S. R.},
+	date-added = {2021-11-03 15:18:26 +0100},
+	date-modified = {2021-11-03 15:18:38 +0100},
+	doi = {10.1103/PhysRevB.43.8044},
+	issue = {10},
+	journal = {Phys. Rev. B},
+	month = {Apr},
+	numpages = {0},
+	pages = {8044--8064},
+	publisher = {American Physical Society},
+	title = {Conserving approximations for strongly fluctuating electron systems. II. Numerical results and parquet extension},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.43.8044},
+	volume = {43},
+	year = {1991},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.43.8044},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.43.8044}}
+
+@article{Danielewicz_1984b,
+	abstract = {In the high-energy (Elab≥200 MeV/nucl) heavy ion-collisions, the quantum uncertainty of nucleon energies, given by the collision frequency, is of the order of (50--100) MeV. At hundreds MeV/nucl beam energies, the uncertainty is comparable with nucleon energies in the equal ion-velocity frame, indicating a quantum character of the dynamics. The quantum dynamics of a collision process is examined using nonequilibrium Green's function methods. Numerical calculations of collisions in an interpenetrating nuclear matter model, at the energy Elab=400 MeV/nucl, are performed. Comparison of the quantum dynamics, with the classical Markovian dynamics from the Boltzmann equation, reveals effects of the ill-defined nucleon energies in the nucleon momentum distribution. It is shown that the quantum dynamics proceeds twice as slow as Boltzmann dynamics, but the off-shell kinematics compensates for this somewhat.},
+	author = {P Danielewicz},
+	date-added = {2021-11-03 15:16:25 +0100},
+	date-modified = {2021-11-03 15:23:49 +0100},
+	doi = {https://doi.org/10.1016/0003-4916(84)90093-9},
+	issn = {0003-4916},
+	journal = {Ann. Phys.},
+	number = {2},
+	pages = {305-326},
+	title = {Quantum theory of nonequilibrium processes II. Application to nuclear collisions},
+	url = {https://www.sciencedirect.com/science/article/pii/0003491684900939},
+	volume = {152},
+	year = {1984},
+	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0003491684900939},
+	bdsk-url-2 = {https://doi.org/10.1016/0003-4916(84)90093-9}}
+
+@article{Baym_1961,
+	author = {Baym, Gordon and Kadanoff, Leo P.},
+	date-added = {2021-11-03 15:14:17 +0100},
+	date-modified = {2021-11-03 15:14:25 +0100},
+	doi = {10.1103/PhysRev.124.287},
+	issue = {2},
+	journal = {Phys. Rev.},
+	month = {Oct},
+	numpages = {0},
+	pages = {287--299},
+	publisher = {American Physical Society},
+	title = {Conservation Laws and Correlation Functions},
+	url = {https://link.aps.org/doi/10.1103/PhysRev.124.287},
+	volume = {124},
+	year = {1961},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.124.287},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.124.287}}
+
+@article{Bethe_1957,
+	abstract = {Using Brueckner's method for the treatment of complex nuclei, the effect of an infinite repulsive core in the interaction between nucleons is studied. The Pauli principle is taken into account from the beginning. A spatial wave function for two nucleons is defined, and an integro-differential equation for this function is derived. Owing to the Pauli principle, the wave function contains no outgoing spherical waves. A solution is given for the case when only a repulsive core potential acts. The effective-mass approximation is investigated for virtual states of very large momentum.},
+	author = {H. A. Bethe and J. Goldstone},
+	date-added = {2021-11-03 15:12:58 +0100},
+	date-modified = {2021-11-03 15:25:46 +0100},
+	issn = {00804630},
+	journal = {Proc. Math. Phys. Eng. Sci.},
+	number = {1215},
+	pages = {551--567},
+	publisher = {The Royal Society},
+	title = {Effect of a Repulsive Core in the Theory of Complex Nuclei},
+	url = {http://www.jstor.org/stable/100108},
+	volume = {238},
+	year = {1957},
+	bdsk-url-1 = {http://www.jstor.org/stable/100108}}
+
+@article{Katsnelson_2002,
+	author = {Katsnelson, M. and Lichtenstein, A.},
+	date-added = {2021-11-03 15:08:54 +0100},
+	date-modified = {2021-11-03 15:09:44 +0100},
+	doi = {10.1140/epjb/e2002-00352-1},
+	journal = {Eur. Phys. J. B},
+	pages = {9--15},
+	title = {Electronic structure and magnetic properties of correlated metals},
+	volume = {30},
+	year = {2002},
+	bdsk-url-1 = {https://doi.org/10.1140/epjb/e2002-00352-1}}
+
+@article{Katsnelson_1999,
+	abstract = {A novel approach to the investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self-energy (the so-called `LDA++ approach') is developed. The fluctuation-exchange approximation is generalized to the spin-polarized multi-band case and a local version of it is proposed. As an example, we calculate the electronic quasiparticle spectrum of ferromagnetic iron. It is shown that the Fermi-liquid description of the bands near the Fermi level is reasonable, while the quasiparticle states beyond approximately the 1 eV range are strongly damped, in agreement with photoemission data. The result of the spin-polarized thermoemission experiment is explained satisfactorily. The problem of satellite structure is discussed.},
+	author = {M I Katsnelson and A I Lichtenstein},
+	date-added = {2021-11-03 15:06:54 +0100},
+	date-modified = {2021-11-03 15:08:06 +0100},
+	doi = {10.1088/0953-8984/11/4/011},
+	journal = {J. Phys. Condens. Matter},
+	month = {jan},
+	number = {4},
+	pages = {1037--1048},
+	title = {{LDA}$\mathplus$$\mathplus$ approach to the electronic structure of magnets: correlation effects in iron},
+	volume = {11},
+	year = 1999,
+	bdsk-url-1 = {https://doi.org/10.1088/0953-8984/11/4/011}}
+
+@article{Danielewicz_1984a,
+	abstract = {Green's function techniques for studying nonequilibrium quantum processes are discussed. Perturbation expansions and Green's function equations of motion are developed for noncorrelated and correlated initial states of a system. A transition, from the Kadanoff-Baym Green's function equations of motion to the Boltzmann equation, and specifications of the respective limit, are examined in detail.},
+	author = {P Danielewicz},
+	date-added = {2021-11-03 15:03:34 +0100},
+	date-modified = {2021-11-03 15:23:46 +0100},
+	doi = {https://doi.org/10.1016/0003-4916(84)90092-7},
+	issn = {0003-4916},
+	journal = {Ann. Phys.},
+	number = {2},
+	pages = {239-304},
+	title = {Quantum theory of nonequilibrium processes, I},
+	url = {https://www.sciencedirect.com/science/article/pii/0003491684900927},
+	volume = {152},
+	year = {1984},
+	bdsk-url-1 = {https://www.sciencedirect.com/science/article/pii/0003491684900927},
+	bdsk-url-2 = {https://doi.org/10.1016/0003-4916(84)90092-7}}
+
+@article{Liebsch_1981,
+	author = {Liebsch, Ansgar},
+	date-added = {2021-11-03 15:01:45 +0100},
+	date-modified = {2021-11-03 15:03:21 +0100},
+	doi = {10.1103/PhysRevB.23.5203},
+	issue = {10},
+	journal = {Phys. Rev. B},
+	month = {May},
+	numpages = {0},
+	pages = {5203--5212},
+	publisher = {American Physical Society},
+	title = {Ni $d$-band self-energy beyond the low-density limit},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.23.5203},
+	volume = {23},
+	year = {1981},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.23.5203},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.23.5203}}
+
+@article{Nozieres_1958,
+	author = {Nozi\`eres, P. and Pines, D.},
+	date-added = {2021-11-03 14:59:45 +0100},
+	date-modified = {2021-11-03 15:00:01 +0100},
+	doi = {10.1103/PhysRev.111.442},
+	issue = {2},
+	journal = {Phys. Rev.},
+	month = {Jul},
+	numpages = {0},
+	pages = {442--454},
+	publisher = {American Physical Society},
+	title = {Correlation Energy of a Free Electron Gas},
+	url = {https://link.aps.org/doi/10.1103/PhysRev.111.442},
+	volume = {111},
+	year = {1958},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRev.111.442},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRev.111.442}}
+
+@article{Monino_2021,
+	author = {Monino, Enzo and Loos, Pierre-Fran{\c c}ois},
+	date-added = {2021-11-03 09:20:51 +0100},
+	date-modified = {2021-11-03 09:21:12 +0100},
+	doi = {10.1021/acs.jctc.1c00074},
+	journal = {J. Chem. Theory Comput.},
+	number = {5},
+	pages = {2852-2867},
+	title = {Spin-Conserved and Spin-Flip Optical Excitations from the Bethe--Salpeter Equation Formalism},
+	volume = {17},
+	year = {2021},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.1c00074}}
+
+@article{Li_2021b,
+	author = {Li, Jiachen and Chen, Zehua and Yang, Weitao},
+	date-added = {2021-11-03 09:14:14 +0100},
+	date-modified = {2021-11-03 09:19:33 +0100},
+	doi = {10.1021/acs.jpclett.1c01723},
+	journal = {J. Phys. Chem. Lett.},
+	number = {26},
+	pages = {6203-6210},
+	title = {Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation},
+	volume = {12},
+	year = {2021},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.1c01723}}
+
+@article{Scuseria_2013,
+	author = {Scuseria,Gustavo E. and Henderson,Thomas M. and Bulik,Ireneusz W.},
+	date-added = {2021-11-02 22:00:32 +0100},
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+	author = {Chrayteh, Amara and Blondel, Aymeric and Loos, Pierre-Fran{\c c}ois and Jacquemin, Denis},
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+@article{Gill_2014,
+	author = {Gill, Peter M. W. and Loos, Pierre-Fran{\c c}ois and Agboola, Davids},
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+	author = {Giner,Emmanuel and Scemama,Anthony and Loos,Pierre-Fran{\c c}ois and Toulouse,Julien},
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+@article{Hollett_2020,
+	author = {Hollett,Joshua W. and Loos,Pierre-Fran{\c c}ois},
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+@article{Loos_2007a,
+	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier and Rivail, Jean-Louis},
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+	volume = {118},
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+@inproceedings{Loos_2007b,
+	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
+	booktitle = {{{AIP Conference Proceedings}}},
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+	volume = {963},
+	year = {2007}}
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+@article{Loos_2007d,
+	author = {Loos, Pierre-Fran{\c c}ois and Assfeld, Xavier},
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+	volume = {3},
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+@article{Loos_2008,
+	author = {Loos, Pierre-Fran{\c c}ois and Preat, Julien and Laurent, Ad{\`e}le D. and Michaux, Catherine and Jacquemin, Denis and Perp{\`e}te, Eric A. and Assfeld, Xavier},
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+	pages = {637--645},
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+	title = {Theoretical {{Investigation}} of the {{Geometries}} and {{UV}}-vis {{Spectra}} of {{Poly}}( {\textsc{l}} -Glutamic Acid) {{Featuring}} a {{Photochromic Azobenzene Side Chain}}},
+	volume = {4},
+	year = {2008},
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+
+@article{Loos_2009,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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+	volume = {131},
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+@article{Loos_2009b,
+	author = {Loos, Pierre-Francois and Dumont, Elise and Laurent, Adele D. and Assfeld, Xavier},
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+	author = {Loos, P. F. and Gill, Peter M. W.},
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+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
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+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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+@article{Loos_2010c,
+	author = {Loos, Pierre-Fran{\c c}ois},
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+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
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+@article{Loos_2010e,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
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+	doi = {10.1080/00268976.2010.508472},
+	file = {/Users/loos/Zotero/storage/TLWJZ3HQ/25.pdf},
+	issn = {0026-8976, 1362-3028},
+	journal = {Mol. Phys.},
+	month = oct,
+	number = {19-20},
+	pages = {2527--2532},
+	title = {Excited States of Spherium},
+	volume = {108},
+	year = {2010},
+	bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2010.508472}}
+
+@article{Loos_2011,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1103/PhysRevB.84.033103},
+	file = {/Users/loos/Zotero/storage/NK4SJ24B/29.pdf},
+	issn = {1098-0121, 1550-235X},
+	journal = {Phys. Rev. B},
+	month = jul,
+	number = {3},
+	pages = {033103},
+	title = {Correlation Energy of the Spin-Polarized Uniform Electron Gas at High Density},
+	volume = {84},
+	year = {2011},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.84.033103}}
+
+@article{Loos_2011a,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1103/PhysRevB.83.233102},
+	file = {/Users/loos/Zotero/storage/2QNIQXM5/28.pdf},
+	issn = {1098-0121, 1550-235X},
+	journal = {Phys. Rev. B},
+	month = jun,
+	number = {23},
+	pages = {233102},
+	title = {Exact Energy of the Spin-Polarized Two-Dimensional Electron Gas at High Density},
+	volume = {83},
+	year = {2011},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.83.233102}}
+
+@article{Loos_2011b,
+	author = {Loos, P. F. and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.3665393},
+	file = {/Users/loos/Zotero/storage/R8SHV7JI/31.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	number = {21},
+	pages = {214111},
+	shorttitle = {Thinking Outside the Box},
+	title = {Thinking outside the box: The uniform electron gas on a hypersphere},
+	volume = {135},
+	year = {2011},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3665393}}
+
+@article{Loos_2012,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1103/PhysRevLett.108.083002},
+	file = {/Users/loos/Zotero/storage/D5YVLEB5/34.pdf},
+	issn = {0031-9007, 1079-7114},
+	journal = {Phys. Rev. Lett.},
+	month = feb,
+	number = {8},
+	pages = {083002},
+	title = {Exact {{Wave Functions}} of {{Two}}-{{Electron Quantum Rings}}},
+	volume = {108},
+	year = {2012},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.108.083002}}
+
+@article{Loos_2012a,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1080/00268976.2012.679634},
+	file = {/Users/loos/Zotero/storage/H82N8B89/35.pdf},
+	issn = {0026-8976, 1362-3028},
+	journal = {Mol. Phys.},
+	month = oct,
+	number = {19-20},
+	pages = {2337--2342},
+	title = {Harmonically Trapped Jellium},
+	volume = {110},
+	year = {2012},
+	bdsk-url-1 = {https://dx.doi.org/10.1080/00268976.2012.679634}}
+
+@article{Loos_2012b,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1002/qua.23155},
+	file = {/Users/loos/Zotero/storage/PMVR53GF/33.pdf},
+	issn = {00207608},
+	journal = {Int. J. Quantum Chem.},
+	month = mar,
+	number = {6},
+	pages = {1712--1716},
+	title = {Leading-Order Behavior of the Correlation Energy in the Uniform Electron Gas},
+	volume = {112},
+	year = {2012},
+	bdsk-url-1 = {https://dx.doi.org/10.1002/qua.23155}}
+
+@article{Loos_2012c,
+	author = {Loos, Pierre-Fran{\c c}ois},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1016/j.physleta.2012.05.010},
+	file = {/Users/loos/Zotero/storage/JUPS4RAD/36.pdf},
+	issn = {03759601},
+	journal = {Phys. Lett. A},
+	month = may,
+	number = {26-27},
+	pages = {1997--2000},
+	title = {Understanding Excitons Using Spherical Geometry},
+	volume = {376},
+	year = {2012},
+	bdsk-url-1 = {https://dx.doi.org/10.1016/j.physleta.2012.05.010}}
+
+@article{Loos_2013,
+	author = {Loos, Pierre-Fran{\c c}ois},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.4790613},
+	file = {/Users/loos/Zotero/storage/47LGX76U/37.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	month = feb,
+	number = {6},
+	pages = {064108},
+	title = {High-Density Correlation Energy Expansion of the One-Dimensional Uniform Electron Gas},
+	volume = {138},
+	year = {2013},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4790613}}
+
+@article{Loos_2013a,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.4802589},
+	file = {/Users/loos/Zotero/storage/5Q2YJGTX/38.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	month = apr,
+	number = {16},
+	pages = {164124},
+	title = {Uniform Electron Gases. {{I}}. {{Electrons}} on a Ring},
+	volume = {138},
+	year = {2013},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4802589}}
+
+@article{Loos_2014,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M.W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1016/j.physleta.2013.11.045},
+	file = {/Users/loos/Zotero/storage/BRNDKC4F/40.pdf},
+	issn = {03759601},
+	journal = {Phys. Lett. A},
+	month = jan,
+	number = {4},
+	pages = {329--333},
+	title = {Exact Wave Functions for Concentric Two-Electron Systems},
+	volume = {378},
+	year = {2014},
+	bdsk-url-1 = {https://dx.doi.org/10.1016/j.physleta.2013.11.045}}
+
+@article{Loos_2014a,
+	author = {Loos, Pierre-Fran{\c c}ois},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1103/PhysRevA.89.052523},
+	file = {/Users/loos/Zotero/storage/E8XZBSLG/42.pdf},
+	issn = {1050-2947, 1094-1622},
+	journal = {Phys. Rev. A},
+	month = may,
+	number = {5},
+	pages = {052523},
+	title = {Generalized Local-Density Approximation and One-Dimensional Finite Uniform Electron Gases},
+	volume = {89},
+	year = {2014},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevA.89.052523}}
+
+@article{Loos_2014b,
+	author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.4867910},
+	file = {/Users/loos/Zotero/storage/QD667QG2/41.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	month = may,
+	number = {18},
+	pages = {18A524},
+	title = {Uniform Electron Gases. {{II}}. {{The}} Generalized Local Density Approximation in One Dimension},
+	volume = {140},
+	year = {2014},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4867910}}
+
+@article{Loos_2015a,
+	author = {Loos, Pierre-Fran{\c c}ois and Bloomfield, Nathaniel J. and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.4935374},
+	file = {/Users/loos/Zotero/storage/HEH82IUH/47.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	month = nov,
+	number = {18},
+	pages = {181101},
+	shorttitle = {Communication},
+	title = {Communication: {{Three}}-Electron Coalescence Points in Two and Three Dimensions},
+	volume = {143},
+	year = {2015},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4935374}}
+
+@article{Loos_2015b,
+	author = {Loos, Pierre-Fran{\c c}ois and Bressanini, Dario},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.4922159},
+	file = {/Users/loos/Zotero/storage/UBTEMR7G/45.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	month = jun,
+	number = {21},
+	pages = {214112},
+	title = {Nodal Surfaces and Interdimensional Degeneracies},
+	volume = {142},
+	year = {2015},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4922159}}
+
+@article{Loos_2015c,
+	author = {Loos, Pierre-Fran{\c c}ois and Ball, Caleb J. and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1039/C4CP03571B},
+	file = {/Users/loos/Zotero/storage/4JXMCN8L/44.pdf},
+	issn = {1463-9076, 1463-9084},
+	journal = {Phys. Chem. Chem. Phys.},
+	number = {5},
+	pages = {3196--3206},
+	title = {Chemistry in One Dimension},
+	volume = {17},
+	year = {2015},
+	bdsk-url-1 = {https://dx.doi.org/10.1039/C4CP03571B}}
+
+@article{Loos_2016,
+	author = {Loos, Pierre-Fran{\c c}ois and Gill, Peter M. W.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1002/wcms.1257},
+	file = {/Users/loos/Zotero/storage/HEXYAMEN/50.pdf},
+	issn = {17590876},
+	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
+	month = jul,
+	number = {4},
+	pages = {410--429},
+	shorttitle = {The Uniform Electron Gas},
+	title = {{{The}} Uniform Electron Gas},
+	volume = {6},
+	year = {2016},
+	bdsk-url-1 = {https://dx.doi.org/10.1002/wcms.1257}}
+
+@article{Loos_2017a,
+	author = {Loos, Pierre-Fran{\c c}ois},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.4978409},
+	file = {/Users/loos/Zotero/storage/NJ3WTVZZ/54.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	month = mar,
+	number = {11},
+	pages = {114108},
+	title = {Exchange Functionals Based on Finite Uniform Electron Gases},
+	volume = {146},
+	year = {2017},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.4978409}}
+
+@article{Loos_2019a,
+	author = {Loos, Pierre-Francois and Jacquemin, Denis},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jctc.8b01103},
+	journal = {J. Chem. Theory Comput.},
+	pages = {2481--2491},
+	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_2019c,
+	author = {Loos, Pierre-Fran{\c c}ois and Boggio-Pasqua, Martial and Scemama, Anthony and Caffarel, Michel and Jacquemin, Denis},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jctc.8b01205},
+	eprint = {https://doi.org/10.1021/acs.jctc.8b01205},
+	journal = {J. Chem. Theory Comput.},
+	number = {3},
+	pages = {1939--1956},
+	title = {Reference Energies for Double Excitations},
+	url = {https://doi.org/10.1021/acs.jctc.8b01205},
+	volume = {15},
+	year = {2019},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01205}}
+
+@article{Loos_2019d,
+	author = {P. F. Loos and B. Pradines and A. Scemama and J. Toulouse and E. Giner},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +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{Loos_2020a,
+	author = {P. F. Loos and B. Pradines and A. Scemama and E. Giner and J. Toulouse},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2021-01-14 16:29:23 +0100},
+	doi = {10.1021/acs.jctc.9b01067},
+	journal = {J. Chem. Theory Comput.},
+	pages = {1018--1028},
+	title = {A Density-Based Basis-Set Incompleteness Correction for GW Methods},
+	volume = {16},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b01103}}
+
+@article{Loos_2020b,
+	author = {Loos, Pierre-Fran{\c c}ois and Jacquemin, Denis},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jpclett.9b03652},
+	journal = {J. Phys. Chem. Lett.},
+	number = {3},
+	pages = {974-980},
+	title = {Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?},
+	volume = {11},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.9b03652}}
+
+@article{Loos_2020c,
+	author = {P. F. Loos and F. Lipparini and M. Boggio-Pasqua and A. Scemama and D. Jacquemin},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jctc.9b01216},
+	journal = {J. Chem. Theory Comput.},
+	pages = {1711--1741},
+	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Energies and Benchmarks for Medium Sized Molecules},
+	volume = {16},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.9b01216}}
+
+@article{Loos_2020d,
+	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Jacquemin, Denis},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jpclett.0c00014},
+	journal = {J. Phys. Chem. Lett.},
+	number = {6},
+	pages = {2374-2383},
+	title = {The Quest for Highly Accurate Excitation Energies: A Computational Perspective},
+	volume = {11},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c00014}}
+
+@article{Loos_2020e,
+	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Duchemin, Ivan and Jacquemin, Denis and Blase, Xavier},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jpclett.0c00460},
+	journal = {J. Phys. Chem. Lett.},
+	number = {9},
+	pages = {3536-3545},
+	title = {Pros and Cons of the Bethe--Salpeter Formalism for Ground-State Energies},
+	volume = {11},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.0c00460}}
+
+@article{Loos_2020f,
+	author = {Loos, Pierre-Fran{\c c}ois and Scemama, Anthony and Boggio-Pasqua, Martial and Jacquemin, Denis},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jctc.0c00227},
+	journal = {J. Chem. Theory Comput.},
+	number = {6},
+	pages = {3720-3736},
+	title = {Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals},
+	volume = {16},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.0c00227}}
+
+@article{Loos_2020g,
+	author = {Loos,Pierre-Fran{\c c}ois and Fromager,Emmanuel},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/5.0007388},
+	journal = {J. Chem. Phys.},
+	number = {21},
+	pages = {214101},
+	title = {A weight-dependent local correlation density-functional approximation for ensembles},
+	volume = {152},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1063/5.0007388}}
+
+@article{Loos_2020h,
+	author = {Loos,Pierre-Fran{\c c}ois and Blase,Xavier},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/5.0023168},
+	journal = {J. Chem. Phys.},
+	number = {11},
+	pages = {114120},
+	title = {Dynamical correction to the Bethe--Salpeter equation beyond the plasmon-pole approximation},
+	volume = {153},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1063/5.0023168}}
+
+@article{Loos_2020i,
+	author = {Loos,Pierre-Fran{\c c}ois and Damour,Yann and Scemama,Anthony},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/5.0027617},
+	journal = {J. Chem. Phys.},
+	number = {17},
+	pages = {176101},
+	title = {The performance of CIPSI on the ground state electronic energy of benzene},
+	volume = {153},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1063/5.0027617}}
+
+@misc{Marie_2020,
+	archiveprefix = {arXiv},
+	author = {Antoine Marie and Hugh G. A. Burton and Pierre-Fran{\c c}ois Loos},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	eprint = {2012.03688},
+	primaryclass = {physics.chem-ph},
+	title = {Perturbation Theory in the Complex Plane: Exceptional Points and Where to Find Them},
+	year = {2020}}
+
+@article{Marut_2020,
+	abstract = {Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-independent extension of density-functional theory (DFT) which allows the computation of excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT){,} double excitations can be easily computed within GOK-DFT. However{,} to take full advantage of this formalism{,} one must have access to a weight-dependent exchange--correlation functional in order to model the infamous ensemble derivative contribution to the excitation energies. In the present article{,} we discuss the construction of first-rung (i.e.{,} local) weight-dependent exchange--correlation density-functional approximations for two-electron atomic and molecular systems (He and H2) specifically designed for the computation of double excitations within GOK-DFT. In the spirit of optimally-tuned range-separated hybrid functionals{,} a two-step system-dependent procedure is proposed to obtain accurate energies associated with double excitations.},
+	author = {Marut, Clotilde and Senjean, Bruno and Fromager, Emmanuel and Loos, Pierre-Fran{\c c}ois},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2021-11-03 09:18:11 +0100},
+	doi = {10.1039/D0FD00059K},
+	journal = {Faraday Discuss.},
+	pages = {-},
+	title = {Weight dependence of local exchange--correlation functionals in ensemble density-functional theory: double excitations in two-electron systems},
+	year = {2020},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/D0FD00059K}}
+
+@article{Moreau_2004,
+	author = {Moreau, Y. and Loos, P.-F. and Assfeld, X.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +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.},
+	month = sep,
+	number = {4},
+	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://dx.doi.org/10.1007/s00214-004-0581-4}}
+
+@article{Preat_2007,
+	author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1016/j.theochem.2006.12.047},
+	file = {/Users/loos/Zotero/storage/4BZSHB49/7.pdf},
+	issn = {01661280},
+	journal = {Journal of Molecular Structure: THEOCHEM},
+	month = apr,
+	number = {1-3},
+	pages = {85--91},
+	shorttitle = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyrano{\"\i}dic Dyes},
+	title = {A {{TD}}-{{DFT}} Investigation of {{UV}} Spectra of Pyranoidic Dyes: {{A NCM}} vs {{PCM}} Comparison},
+	volume = {808},
+	year = {2007},
+	bdsk-url-1 = {https://dx.doi.org/10.1016/j.theochem.2006.12.047}}
+
+@article{Preat_2007a,
+	author = {Preat, Julien and Loos, Pierre-Francois and Assfeld, Xavier and Jacquemin, Denis and Perpete, Eric A.},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1002/qua.21182},
+	file = {/Users/loos/Zotero/storage/D5F3ED8Z/4.pdf},
+	issn = {00207608, 1097461X},
+	journal = {Int. J. Quantum Chem.},
+	number = {3},
+	pages = {574--585},
+	shorttitle = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules},
+	title = {{{DFT}} and {{TD}}-{{DFT}} Investigation of {{IR}} and {{UV}} Spectra of Solvated Molecules: {{Comparison}} of Two {{SCRF}} Continuum Models},
+	volume = {107},
+	year = {2007},
+	bdsk-url-1 = {https://dx.doi.org/10.1002/qua.21182}}
+
+@inproceedings{Rivail_2006,
+	author = {Rivail, J. L. and Bouchy, A. and Loos, P. F.},
+	booktitle = {Anales de La {{Asociaci{\'o}n Qu{\'\i}mica Argentina}}},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	file = {/Users/loos/Zotero/storage/XGMNTL9R/3.pdf},
+	pages = {19--26},
+	publisher = {{SciELO Argentina}},
+	title = {Electronic Factors Favouring the Cis Conformation in Proline Peptidic Bonds},
+	volume = {94},
+	year = {2006}}
+
+@article{Scemama_2018a,
+	author = {A. Scemama and Y. Garniron and M. Caffarel and P. F. Loos},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1021/acs.jctc.7b01250},
+	journal = {J. Chem. Theory Comput.},
+	pages = {1395},
+	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,
+	author = {A. Scemama and A. Benali and D. Jacquemin and M. Caffarel and P. F. Loos},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/1.5041327},
+	journal = {J. Chem. Phys.},
+	pages = {034108},
+	title = {Excitation Energies From Diffusion Monte Carlo Using Selected Configuration Interaction Nodes},
+	volume = {149},
+	year = {2018},
+	bdsk-url-1 = {https://arxiv.org/pdf/1805.09553.pdf}}
+
+@article{Scemama_2020,
+	author = {Scemama,Anthony and Giner,Emmanuel and Benali,Anouar and Loos,Pierre-Fran{\c c}ois},
+	date-added = {2020-12-09 09:59:26 +0100},
+	date-modified = {2020-12-09 09:59:26 +0100},
+	doi = {10.1063/5.0026324},
+	journal = {J. Chem. Phys.},
+	number = {17},
+	pages = {174107},
+	title = {Taming the fixed-node error in diffusion Monte Carlo via range separation},
+	volume = {153},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1063/5.0026324}}
+
+@article{Lee_2018,
+	author = {Lee,Seunghoon and Filatov,Michael and Lee,Sangyoub and Choi,Cheol Ho},
+	date-added = {2020-12-09 09:44:27 +0100},
+	date-modified = {2020-12-09 09:44:38 +0100},
+	doi = {10.1063/1.5044202},
+	journal = {J. Chem. Phys.},
+	number = {10},
+	pages = {104101},
+	title = {Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix},
+	url = {https://doi.org/10.1063/1.5044202},
+	volume = {149},
+	year = {2018},
+	bdsk-url-1 = {https://doi.org/10.1063/1.5044202}}
+
+@article{Zhang_2016,
+	author = {Zhang,Du and Yang,Weitao},
+	date-added = {2020-12-09 09:10:54 +0100},
+	date-modified = {2020-12-09 09:11:10 +0100},
+	doi = {10.1063/1.4964501},
+	journal = {J. Chem. Phys.},
+	number = {14},
+	pages = {144105},
+	title = {Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation},
+	volume = {145},
+	year = {2016},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4964501}}
+
+@article{Yang_2013b,
+	author = {Yang,Yang and van Aggelen,Helen and Yang,Weitao},
+	date-added = {2020-12-09 09:10:23 +0100},
+	date-modified = {2020-12-09 09:10:44 +0100},
+	doi = {10.1063/1.4834875},
+	journal = {J. Chem. Phys.},
+	number = {22},
+	pages = {224105},
+	title = {Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation},
+	volume = {139},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4834875}}
+
+@article{Yang_2014a,
+	author = {Yang,Yang and Peng,Degao and Lu,Jianfeng and Yang,Weitao},
+	date-added = {2020-12-09 09:09:50 +0100},
+	date-modified = {2020-12-09 09:56:51 +0100},
+	doi = {10.1063/1.4895792},
+	journal = {J. Chem. Phys.},
+	number = {12},
+	pages = {124104},
+	title = {Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies},
+	volume = {141},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4895792}}
+
+@article{Peng_2014,
+	author = {Peng,Degao and Yang,Yang and Zhang,Peng and Yang,Weitao},
+	date-added = {2020-12-09 09:09:21 +0100},
+	date-modified = {2020-12-09 09:09:41 +0100},
+	doi = {10.1063/1.4901716},
+	journal = {J. Chem. Phys.},
+	number = {21},
+	pages = {214102},
+	title = {Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations},
+	volume = {141},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4901716}}
+
+@article{Sutton_2018,
+	author = {Sutton, Christopher and Yang, Yang and Zhang, Du and Yang, Weitao},
+	date-added = {2020-12-09 09:08:46 +0100},
+	date-modified = {2021-01-19 16:48:54 +0100},
+	doi = {10.1021/acs.jpclett.8b01366},
+	journal = {J. Phys. Chem. Lett.},
+	number = {14},
+	pages = {4029-4036},
+	title = {Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in {$\pi$}-Conjugated Systems},
+	volume = {9},
+	year = {2018},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.8b01366}}
+
+@article{Liu_2020,
+	author = {C. Liu and J. Kloppenburg and Y. Yao and X. Ren and H. Appel and Y. Kanai and V. Blum},
+	date-added = {2020-12-06 22:23:41 +0100},
+	date-modified = {2020-12-06 22:23:41 +0100},
+	doi = {10.1063/1.5123290},
+	journal = {J. Chem. Phys.},
+	pages = {044105},
+	title = {All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals},
+	volume = {152},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1063/1.5123290}}
+
+@article{Krylov_2008,
+	abstract = { The equation-of-motion coupled-cluster (EOM-CC) approach is a versatile electronic-structure tool that allows one to describe a variety of multiconfigurational wave functions within single-reference formalism. This review provides a guide to established EOM methods illustrated by examples that demonstrate the types of target states currently accessible by EOM. It focuses on applications of EOM-CC to electronically excited and open-shell species. The examples emphasize EOM's advantages for selected situations often perceived as multireference cases [e.g., interacting states of different nature, Jahn-Teller (JT) and pseudo-JT states, dense manifolds of ionized states, diradicals, and triradicals]. I also discuss limitations and caveats and offer practical solutions to some problematic situations. The review also touches on some formal aspects of the theory and important current developments. },
+	author = {Krylov, Anna I.},
+	date-added = {2020-12-06 15:06:47 +0100},
+	date-modified = {2020-12-09 10:09:13 +0100},
+	doi = {10.1146/annurev.physchem.59.032607.093602},
+	journal = {Annu. Rev. Phys. Chem.},
+	number = {1},
+	pages = {433-462},
+	title = {Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space},
+	volume = {59},
+	year = {2008},
+	bdsk-url-1 = {https://doi.org/10.1146/annurev.physchem.59.032607.093602}}
+
+@article{Manohar_2008,
+	author = {Manohar,Prashant U. and Krylov,Anna I.},
+	date-added = {2020-12-06 15:04:49 +0100},
+	date-modified = {2020-12-09 10:06:13 +0100},
+	doi = {10.1063/1.3013087},
+	journal = {J. Chem. Phys.},
+	number = {19},
+	pages = {194105},
+	title = {A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions},
+	volume = {129},
+	year = {2008},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3013087}}
+
+@article{Golubeva_2007,
+	author = {Golubeva, Anna A. and Nemukhin, Alexandr V. and Klippenstein, Stephen J. and Harding, Lawrence B. and Krylov, Anna I.},
+	date-added = {2020-12-06 15:04:33 +0100},
+	date-modified = {2021-01-19 16:49:18 +0100},
+	doi = {10.1021/jp0764079},
+	journal = {J. Phys. Chem. A},
+	number = {50},
+	pages = {13264-13271},
+	title = {Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study},
+	volume = {111},
+	year = {2007},
+	bdsk-url-1 = {https://doi.org/10.1021/jp0764079}}
+
+@article{Wang_2005,
+	author = {Wang,Tao and Krylov,Anna I.},
+	date-added = {2020-12-06 15:04:15 +0100},
+	date-modified = {2020-12-09 10:10:25 +0100},
+	doi = {10.1063/1.2018645},
+	journal = {J. Chem. Phys.},
+	number = {10},
+	pages = {104304},
+	title = {The effect of substituents on electronic states' ordering in meta-xylylene diradicals: Qualitative insights from quantitative studies},
+	volume = {123},
+	year = {2005},
+	bdsk-url-1 = {https://doi.org/10.1063/1.2018645}}
+
+@article{Hossain_2017,
+	author = {Hossain, Ekram and Deng, Shihu M. and Gozem, Samer and Krylov, Anna I. and Wang, Xue-Bin and Wenthold, Paul G.},
+	date-added = {2020-12-06 15:04:01 +0100},
+	date-modified = {2020-12-09 10:10:44 +0100},
+	doi = {10.1021/jacs.7b05197},
+	journal = {J. Am. Chem. Soc.},
+	number = {32},
+	pages = {11138-11148},
+	title = {Photoelectron Spectroscopy Study of Quinonimides},
+	volume = {139},
+	year = {2017},
+	bdsk-url-1 = {https://doi.org/10.1021/jacs.7b05197}}
+
+@article{Luxon_2018,
+	author = {Luxon, Adam R. and Orms, Natalie and Kanters, Ren{\'e} and Krylov, Anna I. and Parish, Carol A.},
+	date-added = {2020-12-06 15:03:26 +0100},
+	date-modified = {2020-12-09 10:11:11 +0100},
+	doi = {10.1021/acs.jpca.7b10576},
+	journal = {J. Phys. Chem. A},
+	number = {1},
+	pages = {420-430},
+	title = {An ab Initio Exploration of the Bergman Cyclization},
+	volume = {122},
+	year = {2018},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpca.7b10576}}
+
+@article{Casanova_2012,
+	author = {Casanova,David},
+	date-added = {2020-12-06 15:03:14 +0100},
+	date-modified = {2020-12-09 10:11:41 +0100},
+	doi = {10.1063/1.4747341},
+	journal = {J. Chem. Phys.},
+	number = {8},
+	pages = {084105},
+	title = {Avoided crossings, conical intersections, and low-lying excited states with a single reference method: The restricted active space spin-flip configuration interaction approach},
+	volume = {137},
+	year = {2012},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4747341}}
+
+@article{Nikiforov_2014,
+	author = {Nikiforov,Alexander and Gamez,Jose A. and Thiel,Walter and Huix-Rotllant,Miquel and Filatov,Michael},
+	date-added = {2020-12-06 15:02:57 +0100},
+	date-modified = {2020-12-09 10:11:23 +0100},
+	doi = {10.1063/1.4896372},
+	journal = {J. Chem. Phys.},
+	number = {12},
+	pages = {124122},
+	title = {Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules},
+	volume = {141},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4896372}}
+
+@article{Lefrancois_2016,
+	author = {Lefrancois,Daniel and Rehn,Dirk R. and Dreuw,Andreas},
+	date-added = {2020-12-06 15:02:47 +0100},
+	date-modified = {2020-12-09 09:55:56 +0100},
+	doi = {10.1063/1.4961298},
+	journal = {J. Chem. Phys.},
+	number = {8},
+	pages = {084102},
+	title = {Accurate adiabatic singlet-triplet gaps in atoms and molecules employing the third-order spin-flip algebraic diagrammatic construction scheme for the polarization propagator},
+	volume = {145},
+	year = {2016},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4961298}}
+
+@article{Rinkevicius_2010,
+	abstract = {A spin-flip time dependent density functional theory approach with hybrid non-collinear exchange--correlation kernels has been applied to investigate the energy gap between the lowest singlet and triplet states of σ,σ-biradicals. The obtained results indicate that spin-flip time dependent density functional theory is capable to predict the correct ordering of singlet and triplet states among all investigated biradicals and that it gives estimates of singlet--triplet splittings in good agreement with high level correlated ab initio calculations. The theory provides a superior accuracy compared to the conventional broken-symmetry unrestricted density functional theory methods.},
+	author = {Zilvinas Rinkevicius and Hans {\AA}gren},
+	date-added = {2020-12-06 14:56:16 +0100},
+	date-modified = {2021-01-19 16:50:19 +0100},
+	doi = {https://doi.org/10.1016/j.cplett.2010.03.074},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	number = {4},
+	pages = {132 - 135},
+	title = {Spin-flip time dependent density functional theory for singlet--triplet splittings in {$sigma$}-{$sigma$}-biradicals},
+	url = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
+	volume = {491},
+	year = {2010},
+	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261410004859},
+	bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2010.03.074}}
+
+@article{Ibeji_2015,
+	abstract = {Over the last few years people have been interested in the process of singlet fission{,} owing to its relevance to solar cell technology. The energetics of singlet fission is intimately related to singlet--triplet (ST) gaps and energies of singlet excited states. However{,} accurate calculations of ST gaps in polyacenes are complicated due to near degeneracies in the π orbitals{,} and therefore{,} have been quite challenging. The spin--flip equation-of-motion coupled-cluster (SF-EOM-CC) and its perturbative approximation have been shown to correctly treat situations involving electronic degeneracies and near degeneracies. In this work{,} we use various spin--flip methods to benchmark the ST gaps of small polyacenes and show that the error in the ST gaps with respect to the experiment is small and does not increase appreciably with the system size. The diradical and polyradical character of the polyacene ground states increase with the system size. However{,} for the small polyacenes the open-shell character of the ground state is still small enough to be treated using single reference methods.},
+	author = {Ibeji, Collins U. and Ghosh, Debashree},
+	date-added = {2020-12-06 14:55:59 +0100},
+	date-modified = {2020-12-06 14:56:11 +0100},
+	doi = {10.1039/C5CP00214A},
+	issue = {15},
+	journal = {Phys. Chem. Chem. Phys.},
+	pages = {9849-9856},
+	publisher = {The Royal Society of Chemistry},
+	title = {Singlet--triplet gaps in polyacenes: a delicate balance between dynamic and static correlations investigated by spin--flip methods},
+	url = {http://dx.doi.org/10.1039/C5CP00214A},
+	volume = {17},
+	year = {2015},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/C5CP00214A}}
+
+@article{Lefrancois_2015,
+	author = {Lefrancois,Daniel and Wormit,Michael and Dreuw,Andreas},
+	date-added = {2020-12-06 14:49:23 +0100},
+	date-modified = {2020-12-09 09:56:07 +0100},
+	doi = {10.1063/1.4931653},
+	journal = {J. Chem. Phys.},
+	number = {12},
+	pages = {124107},
+	title = {Adapting algebraic diagrammatic construction schemes for the polarization propagator to problems with multi-reference electronic ground states exploiting the spin-flip ansatz},
+	volume = {143},
+	year = {2015},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4931653}}
+
+@article{Mato_2018,
+	abstract = {A new{,} general spin-correct spin-flip configuration interaction (SF-CI) method is introduced by extending the occupation restricted multiple active spaces (ORMAS) CI method in GAMESS. SF-ORMAS is a single reference CI method that utilizes a high-spin restricted open shell determinant on which an arbitrary amount of spin-flipped excitations are carried out to generate a wave function of desired multiplicity. Furthermore{,} the SF-ORMAS method allows for a flexible design of the active space(s) to fit the chemical problem at hand. Therefore{,} a variety of spin-flip schemes can be implemented within this one formalism. As SF-ORMAS mostly accounts for static correlation{,} dynamic correlation is included through perturbation theory. The new method is demonstrated for single and multiple bond breaking{,} diradical systems{,} vertical excitations of linear alkenes{,} and the singlet--triplet energy gap of silicon trimer.},
+	author = {Mato, Joani and Gordon, Mark S.},
+	date-added = {2020-12-06 14:49:12 +0100},
+	date-modified = {2020-12-06 14:49:18 +0100},
+	doi = {10.1039/C7CP06837A},
+	issue = {4},
+	journal = {Phys. Chem. Chem. Phys.},
+	pages = {2615-2626},
+	publisher = {The Royal Society of Chemistry},
+	title = {A general spin-complete spin-flip configuration interaction method},
+	url = {http://dx.doi.org/10.1039/C7CP06837A},
+	volume = {20},
+	year = {2018},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/C7CP06837A}}
+
+@article{Levchenko_2004,
+	author = {Levchenko,Sergey V. and Krylov,Anna I.},
+	date-added = {2020-12-06 14:37:40 +0100},
+	date-modified = {2020-12-09 10:05:32 +0100},
+	doi = {10.1063/1.1630018},
+	journal = {J. Chem. Phys.},
+	number = {1},
+	pages = {175-185},
+	title = {Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene},
+	volume = {120},
+	year = {2004},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1630018}}
+
+@article{Krylov_2001a,
+	abstract = {A new approach to the bond-breaking problem is proposed. Both closed and open shell singlet states are described within a single reference formalism as spin-flipping, e.g., α→β, excitations from a triplet (Ms=1) reference state for which both dynamical and non-dynamical correlation effects are much smaller than for the corresponding singlet state. Formally, the new theory can be viewed as an equation-of-motion (EOM) model where excited states are sought in the basis of determinants conserving the total number of electrons but changing the number of α and β electrons. The results for two simplest members of the proposed hierarchy of approximations are presented.},
+	author = {Anna I. Krylov},
+	date-added = {2020-12-06 14:37:09 +0100},
+	date-modified = {2020-12-06 14:37:29 +0100},
+	doi = {https://doi.org/10.1016/S0009-2614(01)00287-1},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	number = {4},
+	pages = {375 - 384},
+	title = {Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model},
+	url = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
+	volume = {338},
+	year = {2001},
+	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261401002871},
+	bdsk-url-2 = {https://doi.org/10.1016/S0009-2614(01)00287-1}}
+
+@article{Krylov_2002,
+	author = {Krylov,Anna I. and Sherrill,C. David},
+	date-added = {2020-12-06 14:36:32 +0100},
+	date-modified = {2020-12-09 09:56:25 +0100},
+	doi = {10.1063/1.1445116},
+	journal = {J. Chem. Phys.},
+	number = {8},
+	pages = {3194-3203},
+	title = {Perturbative corrections to the equation-of-motion spin--flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals},
+	volume = {116},
+	year = {2002},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1445116}}
+
+@article{Sears_2003,
+	author = {Sears,John S. and Sherrill,C. David and Krylov,Anna I.},
+	date-added = {2020-12-06 14:35:55 +0100},
+	date-modified = {2020-12-09 09:57:03 +0100},
+	doi = {10.1063/1.1568735},
+	journal = {J. Chem. Phys.},
+	number = {20},
+	pages = {9084-9094},
+	title = {A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?},
+	volume = {118},
+	year = {2003},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1568735}}
+
+@article{Slipchenko_2002,
+	author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
+	date-added = {2020-12-06 14:35:38 +0100},
+	date-modified = {2020-12-09 10:09:36 +0100},
+	doi = {10.1063/1.1498819},
+	journal = {J. Chem. Phys.},
+	number = {10},
+	pages = {4694-4708},
+	title = {Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study},
+	volume = {117},
+	year = {2002},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1498819}}
+
+@article{Slipchenko_2003,
+	author = {Slipchenko,Lyudmila V. and Krylov,Anna I.},
+	date-added = {2020-12-06 14:34:59 +0100},
+	date-modified = {2021-01-19 16:49:41 +0100},
+	doi = {10.1063/1.1561052},
+	journal = {J. Chem. Phys.},
+	number = {15},
+	pages = {6874-6883},
+	title = {Electronic structure of the trimethylenemethane diradical in its ground and electronically excited states: Bonding, equilibrium geometries, and vibrational frequencies},
+	volume = {118},
+	year = {2003},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1561052}}
+
+@article{Sherrill_1998,
+	author = {Sherrill,C. David and Krylov,Anna I. and Byrd,Edward F. C. and Head-Gordon,Martin},
+	date-added = {2020-12-06 14:34:43 +0100},
+	date-modified = {2020-12-06 14:34:52 +0100},
+	doi = {10.1063/1.477023},
+	eprint = {https://doi.org/10.1063/1.477023},
+	journal = {J. Chem. Phys.},
+	number = {11},
+	pages = {4171-4181},
+	title = {Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in O4+},
+	url = {https://doi.org/10.1063/1.477023},
+	volume = {109},
+	year = {1998},
+	bdsk-url-1 = {https://doi.org/10.1063/1.477023}}
+
+@article{Krylov_2000a,
+	author = {Krylov,Anna I. and Sherrill,C. David and Head-Gordon,Martin},
+	date-added = {2020-12-06 14:34:27 +0100},
+	date-modified = {2021-01-17 21:28:04 +0100},
+	doi = {10.1063/1.1311292},
+	journal = {J. Chem. Phys.},
+	number = {16},
+	pages = {6509-6527},
+	title = {Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models},
+	volume = {113},
+	year = {2000},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1311292}}
+
+@article{Casanova_2008,
+	author = {Casanova,David and Head-Gordon,Martin},
+	date-added = {2020-12-06 14:34:10 +0100},
+	date-modified = {2020-12-09 09:58:05 +0100},
+	doi = {10.1063/1.2965131},
+	journal = {J. Chem. Phys.},
+	number = {6},
+	pages = {064104},
+	title = {The spin-flip extended single excitation configuration interaction method},
+	volume = {129},
+	year = {2008},
+	bdsk-url-1 = {https://doi.org/10.1063/1.2965131}}
+
+@article{Casanova_2009b,
+	abstract = {A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through α-to-β excitations from a Hartree--Fock reference. The method belongs to the restricted active space (RAS) family{,} where the CI expansion is restricted by classifying the molecular orbitals in three subspaces. Properties such as spin completeness{,} variationality{,} size consistency{,} size intensivity{,} and orbital invariance are discussed. The implementation and applications use a particular truncation of the wave function{,} with the inclusion of hole and particle contributions such that for fixed active space size{,} the number of amplitudes is linear in molecular size. This approach is used to investigate single and double bond-breaking{,} the singlet--triplet gap of linear acenes{,} electronic transitions in three Ni(ii) octahedral complexes{,} the low-lying states of the 2{,}5-didehydrometaxylylene (DDMX) tetraradical and the ground state multiplicity of 28 non-Kekul{\'e} structures. The results suggest that this approach can provide a quite well balanced description of nearly degenerate electronic states at moderate computational cost.},
+	author = {Casanova, David and Head-Gordon, Martin},
+	date-added = {2020-12-06 14:33:51 +0100},
+	date-modified = {2020-12-09 09:58:22 +0100},
+	doi = {10.1039/B911513G},
+	journal = {Phys. Chem. Chem. Phys.},
+	pages = {9779-9790},
+	title = {Restricted active space spin-flip configuration interaction approach: theory{,} implementation and examples},
+	volume = {11},
+	year = {2009},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/B911513G}}
+
+@article{Casanova_2009a,
+	author = {Casanova,David and Slipchenko,Lyudmila V. and Krylov,Anna I. and Head-Gordon,Martin},
+	date-added = {2020-12-06 14:33:13 +0100},
+	date-modified = {2020-12-09 09:58:13 +0100},
+	doi = {10.1063/1.3066652},
+	journal = {J. Chem. Phys.},
+	number = {4},
+	pages = {044103},
+	title = {Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples},
+	volume = {130},
+	year = {2009},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3066652}}
+
+@article{Mayhall_2014c,
+	abstract = {In this paper{,} we report the development{,} implementation{,} and assessment of a novel method for describing strongly correlated systems{,} spin--flip non-orthogonal configuration interaction (SF-NOCI). The wavefunction is defined to be a linear combination of independently relaxed Slater determinants obtained from all possible spin--flipping excitations within a localized orbital active-space{,} typically taken to be the singly occupied orbitals of a high-spin ROHF wavefunction. The constrained orbital optimization of each CI basis configuration is defined such that only non-active-space orbitals are allowed to relax (all active space orbitals are fixed). A number of simplifications and benefits arise due to the fact that only a restricted number of orbital rotations are permitted{,} (1) basis states cannot coalesce during SCF{,} (2) basis state optimization is better conditioned due to a larger effective HOMO--LUMO gap{,} (3) smooth potential energy surfaces are easily obtained{,} (4) the Hamiltonian coupling between two basis states with non-orthogonal orbitals is greatly simplified. To illustrate the advantages over a conventional orthogonal CI expansion{,} we investigate exchange coupling constants of bimetallic complexes{,} the avoided crossing of the lowest singlet states during LiF dissociation{,} and ligand non-innocence in an organometallic complex. These numerical examples indicate that good qualitative agreement can be obtained with SF-NOCI{,} but dynamical correlation must be included to obtain quantitative accuracy.},
+	author = {Mayhall, Nicholas J. and Horn, Paul R. and Sundstrom, Eric J. and Head-Gordon, Martin},
+	date-added = {2020-12-06 14:32:58 +0100},
+	date-modified = {2020-12-09 10:07:57 +0100},
+	doi = {10.1039/C4CP02818J},
+	journal = {Phys. Chem. Chem. Phys.},
+	pages = {22694-22705},
+	title = {Spin--flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules},
+	volume = {16},
+	year = {2014},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/C4CP02818J}}
+
+@article{Mayhall_2014b,
+	author = {Mayhall, Nicholas J. and Goldey, Matthew and Head-Gordon, Martin},
+	date-added = {2020-12-06 14:32:34 +0100},
+	date-modified = {2020-12-09 10:07:50 +0100},
+	doi = {10.1021/ct400898p},
+	journal = {J. Chem. Phys.},
+	number = {2},
+	pages = {589-599},
+	title = {A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations},
+	volume = {10},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1021/ct400898p}}
+
+@article{Bell_2013,
+	abstract = {The restricted active space spin-flip (RAS-SF) approach is a multistate{,} spin-complete{,} variational and size consistent method applicable to systems featuring electronic (near-)degeneracies. In contrast to CASSCF it does not involve orbital optimizations and so avoids issues such as root-flipping and state averaging. This also makes RAS-SF calculations roughly 100--1000 times faster. In this paper RAS-SF method is extended to include variable orbital active spaces and three or more spin-flips{,} which allows the study of polynuclear metal systems{,} triple bond dissociations and organic polyradicals featuring more than four unpaired electrons. Benchmark calculations on such systems are carried out and comparison to other wave-function based{,} multi-reference methods{,} such as CASSCF and DMRG yield very good agreement{,} provided that the same active space is employed. Where experimental values are available{,} RAS-SF is found to substantially underestimate the exchange coupling constants{,} if the minimal active space is chosen. However{,} the correct ground state is always obtained. Not surprisingly{,} inclusion of bridge orbitals into the active space can cause the magnitude of the coupling constants to increase substantially. Importantly{,} the ratio of exchange couplings in related systems is in much better agreement with experiment than the magnitude of the coupling. Nevertheless{,} the results indicate the need for the inclusion of dynamic correlation to obtain better accuracy in minimal active spaces.},
+	author = {Bell, Franziska and Zimmerman, Paul M. and Casanova, David and Goldey, Matthew and Head-Gordon, Martin},
+	date-added = {2020-12-06 14:32:19 +0100},
+	date-modified = {2020-12-06 14:32:25 +0100},
+	doi = {10.1039/C2CP43293E},
+	issue = {1},
+	journal = {Phys. Chem. Chem. Phys.},
+	pages = {358-366},
+	publisher = {The Royal Society of Chemistry},
+	title = {Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips},
+	url = {http://dx.doi.org/10.1039/C2CP43293E},
+	volume = {15},
+	year = {2013},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/C2CP43293E}}
+
+@article{Dutta_2013,
+	author = {Dutta,Achintya Kumar and Pal,Sourav and Ghosh,Debashree},
+	date-added = {2020-12-06 14:32:03 +0100},
+	date-modified = {2020-12-09 10:06:28 +0100},
+	doi = {10.1063/1.4821936},
+	journal = {J. Chem. Phys.},
+	number = {12},
+	pages = {124116},
+	title = {Perturbative approximations to single and double spin flip equation of motion coupled cluster singles doubles methods},
+	volume = {139},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4821936}}
+
+@article{Mayhall_2014a,
+	author = {Mayhall,Nicholas J. and Head-Gordon,Martin},
+	date-added = {2020-12-06 14:31:48 +0100},
+	date-modified = {2020-12-09 10:07:43 +0100},
+	doi = {10.1063/1.4889918},
+	journal = {J. Chem. Phys.},
+	number = {4},
+	pages = {044112},
+	title = {Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation},
+	volume = {141},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4889918}}
+
+@article{Shao_2003,
+	author = {Shao,Yihan and Head-Gordon,Martin and Krylov,Anna I.},
+	date-added = {2020-12-06 14:31:30 +0100},
+	date-modified = {2020-12-09 10:06:43 +0100},
+	doi = {10.1063/1.1545679},
+	journal = {J. Chem. Phys.},
+	number = {11},
+	pages = {4807-4818},
+	title = {The spin--flip approach within time-dependent density functional theory: Theory and applications to diradicals},
+	volume = {118},
+	year = {2003},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1545679}}
+
+@article{Bernard_2012,
+	author = {Bernard,Yves A. and Shao,Yihan and Krylov,Anna I.},
+	date-added = {2020-12-06 14:31:11 +0100},
+	date-modified = {2020-12-09 10:07:29 +0100},
+	doi = {10.1063/1.4714499},
+	journal = {J. Chem. Phys.},
+	number = {20},
+	pages = {204103},
+	title = {General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks},
+	volume = {136},
+	year = {2012},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4714499}}
+
+@article{Orms_2018,
+	author = {Orms, Natalie and Rehn, Dirk R. and Dreuw, Andreas and Krylov, Anna I.},
+	date-added = {2020-12-06 14:30:50 +0100},
+	date-modified = {2020-12-09 10:11:01 +0100},
+	doi = {10.1021/acs.jctc.7b01012},
+	journal = {J. Chem. Theory Comput.},
+	number = {2},
+	pages = {638-648},
+	title = {Characterizing Bonding Patterns in Diradicals and Triradicals by Density-Based Wave Function Analysis: A Uniform Approach},
+	volume = {14},
+	year = {2018},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b01012}}
+
+@article{Manohar_2009,
+	author = {Manohar, Prashant U. and Koziol, Lucas and Krylov, Anna I.},
+	date-added = {2020-12-06 14:30:03 +0100},
+	date-modified = {2020-12-09 10:06:00 +0100},
+	doi = {10.1021/jp810522e},
+	journal = {J. Phys. Chem. A},
+	number = {11},
+	pages = {2591-2599},
+	title = {Effect of a Heteroatom on Bonding Patterns and Triradical Stabilization Energies of 2,4,6-Tridehydropyridine versus 1,3,5-Tridehydrobenzene},
+	volume = {113},
+	year = {2009},
+	bdsk-url-1 = {https://doi.org/10.1021/jp810522e}}
+
+@article{Krylov_2005,
+	author = {Krylov, Anna I.},
+	date-added = {2020-12-06 14:29:35 +0100},
+	date-modified = {2020-12-09 10:08:27 +0100},
+	doi = {10.1021/jp0528212},
+	journal = {J. Phys. Chem. A},
+	number = {47},
+	pages = {10638-10645},
+	title = {Triradicals},
+	volume = {109},
+	year = {2005},
+	bdsk-url-1 = {https://doi.org/10.1021/jp0528212}}
+
+@article{Shibuya_1970,
+	author = {Shibuya, Tai-Ichi and McKoy, Vincent},
+	date-added = {2020-12-06 14:18:35 +0100},
+	date-modified = {2020-12-06 14:18:46 +0100},
+	doi = {10.1103/PhysRevA.2.2208},
+	journal = {Phys. Rev. A},
+	pages = {2208--2218},
+	title = {Higher Random-Phase Approximation as an Approximation to the Equations of Motion},
+	volume = {2},
+	year = {1970},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.2.2208},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.2.2208}}
+
+@article{Bethe_1931,
+	author = {H. Bethe},
+	date-added = {2020-12-06 14:16:51 +0100},
+	date-modified = {2020-12-06 14:17:36 +0100},
+	doi = {10.1007/BF01341708},
+	journal = {Z. Physik},
+	pages = {205--226},
+	title = {Zur Theorie der Metalle},
+	volume = {71},
+	year = {1931},
+	bdsk-url-1 = {https://doi.org/10.1007/BF01341708}}
+
+@article{Adamo_2013,
+	author = {Adamo, C. and Jacquemin, D.},
+	date-added = {2020-12-05 20:57:59 +0100},
+	date-modified = {2020-12-05 20:57:59 +0100},
+	doi = {10.1039/C2CS35394F},
+	journal = {Chem. Soc. Rev.},
+	pages = {845--856},
+	title = {The Calculations of Excited-State Properties with Time-Dependent Density Functional Theory},
+	volume = {42},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1039/C2CS35394F}}
+
+@article{Laurent_2013,
+	author = {Laurent, Ad{\`e}le D. and Jacquemin, Denis},
+	date-added = {2020-12-05 20:57:53 +0100},
+	date-modified = {2020-12-05 20:57:53 +0100},
+	doi = {10.1002/qua.24438},
+	journal = {Int. J. Quantum Chem.},
+	pages = {2019--2039},
+	title = {TD-DFT Benchmarks: A Review},
+	volume = {113},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1002/qua.24438}}
+
+@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 = {2020-12-05 20:57:44 +0100},
+	date-modified = {2020-12-05 20:57:44 +0100},
+	doi = {https://doi.org/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{Krylov_2006,
+	author = {Krylov, Anna I.},
+	date-added = {2020-12-05 20:57:32 +0100},
+	date-modified = {2020-12-05 20:57:32 +0100},
+	doi = {10.1021/ar0402006},
+	journal = {Acc. Chem. Res.},
+	pages = {83-91},
+	title = {Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals},
+	volume = {39},
+	year = {2006},
+	bdsk-url-1 = {https://doi.org/10.1021/ar0402006}}
+
+@article{Piecuch_2002,
+	author = {Piotr Piecuch and Karol Kowalski and Ian S. O. Pimienta and Michael J. Mcguire},
+	date-added = {2020-12-05 20:57:24 +0100},
+	date-modified = {2020-12-05 20:57:24 +0100},
+	doi = {10.1080/0144235021000053811},
+	journal = {Int. Rev. Phys. Chem.},
+	pages = {527-655},
+	publisher = {Taylor & Francis},
+	title = {Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches},
+	volume = {21},
+	year = {2002},
+	bdsk-url-1 = {https://doi.org/10.1080/0144235021000053811}}
+
+@article{Puschnig_2002,
+	author = {Puschnig, Peter and Ambrosch-Draxl, Claudia},
+	date-added = {2020-10-28 14:36:34 +0100},
+	date-modified = {2020-10-28 14:36:34 +0100},
+	doi = {10.1103/PhysRevLett.89.056405},
+	issue = {5},
+	journal = {Phys. Rev. Lett.},
+	month = {Jul},
+	numpages = {4},
+	pages = {056405},
+	publisher = {American Physical Society},
+	title = {Suppression of Electron-Hole Correlations in 3D Polymer Materials},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
+	volume = {89},
+	year = {2002},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.89.056405},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.89.056405}}
+
+@article{Horst_1999,
+	author = {van der Horst, J.-W. and Bobbert, P. A. and Michels, M. A. J. and Brocks, G. and Kelly, P. J.},
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+	doi = {10.1103/PhysRevLett.83.4413},
+	issue = {21},
+	journal = {Phys. Rev. Lett.},
+	month = {Nov},
+	numpages = {0},
+	pages = {4413--4416},
+	publisher = {American Physical Society},
+	title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413},
+	volume = {83},
+	year = {1999},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.83.4413}}
+
+@article{Rohlfing_1995,
+	author = {Rohlfing, Michael and Kr{\"u}ger, Peter and Pollmann, Johannes},
+	date-added = {2020-10-28 14:34:35 +0100},
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+	doi = {10.1103/PhysRevB.52.1905},
+	issue = {3},
+	journal = {Phys. Rev. B},
+	month = {Jul},
+	numpages = {0},
+	pages = {1905--1917},
+	publisher = {American Physical Society},
+	title = {Efficient Scheme for GW Quasiparticle Band-Structure Calculations with Aapplications to Bulk Si and to the Si(001)-(2\ifmmode\times\else\texttimes\fi{}1) Surface},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.52.1905},
+	volume = {52},
+	year = {1995},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.52.1905},
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+
+@article{Rohlfing_1998,
+	author = {Rohlfing, Michael and Louie, Steven G.},
+	date-added = {2020-10-28 14:34:35 +0100},
+	date-modified = {2020-10-28 14:34:35 +0100},
+	doi = {10.1103/PhysRevLett.81.2312},
+	issue = {11},
+	journal = {Phys. Rev. Lett.},
+	month = {Sep},
+	numpages = {0},
+	pages = {2312--2315},
+	publisher = {American Physical Society},
+	title = {Electron-Hole Excitations in Semiconductors and Insulators},
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+
+@article{Rohlfing_1999a,
+	author = {Rohlfing, Michael and Louie, Steven G.},
+	date-added = {2020-10-28 14:34:35 +0100},
+	date-modified = {2020-10-28 14:34:35 +0100},
+	doi = {10.1103/PhysRevLett.82.1959},
+	issue = {9},
+	journal = {Phys. Rev. Lett.},
+	month = {Mar},
+	numpages = {0},
+	pages = {1959--1962},
+	publisher = {American Physical Society},
+	title = {Optical Excitations in Conjugated Polymers},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.82.1959},
+	volume = {82},
+	year = {1999},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.82.1959},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.82.1959}}
+
+@article{Rohlfing_1999b,
+	author = {Rohlfing, Michael and Louie, Steven G.},
+	date-added = {2020-10-28 14:34:35 +0100},
+	date-modified = {2020-10-28 14:34:35 +0100},
+	doi = {10.1103/PhysRevLett.83.856},
+	issue = {4},
+	journal = {Phys. Rev. Lett.},
+	month = {Jul},
+	numpages = {0},
+	pages = {856--859},
+	publisher = {American Physical Society},
+	title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
+	volume = {83},
+	year = {1999},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.83.856}}
+
+@article{Rohlfing_2012,
+	author = {Rohlfing, Michael},
+	date-added = {2020-10-28 14:34:35 +0100},
+	date-modified = {2020-10-28 14:34:35 +0100},
+	doi = {10.1103/PhysRevLett.108.087402},
+	issue = {8},
+	journal = {Phys. Rev. Lett.},
+	month = {Feb},
+	numpages = {5},
+	pages = {087402},
+	publisher = {American Physical Society},
+	title = {Redshift of Excitons in Carbon Nanotubes Caused by the Environment Polarizability},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.108.087402},
+	volume = {108},
+	year = {2012},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.108.087402},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.108.087402}}
+
+@article{Li_2016,
+	author = {Li, Zhendong and Liu, Wenjian},
+	date-added = {2020-10-28 14:21:46 +0100},
+	date-modified = {2020-10-28 14:21:52 +0100},
+	doi = {10.1021/acs.jctc.5b01158},
+	eprint = {https://doi.org/10.1021/acs.jctc.5b01158},
+	journal = {Journal of Chemical Theory and Computation},
+	note = {PMID: 26672389},
+	number = {1},
+	pages = {238-260},
+	title = {Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet--Doublet Transitions},
+	url = {https://doi.org/10.1021/acs.jctc.5b01158},
+	volume = {12},
+	year = {2016},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b01158}}
+
+@article{Li_2010,
+	author = {Li,Zhendong and Liu,Wenjian},
+	date-added = {2020-10-28 14:19:49 +0100},
+	date-modified = {2020-12-09 09:57:28 +0100},
+	doi = {10.1063/1.3463799},
+	journal = {J. Chem. Phys.},
+	number = {6},
+	pages = {064106},
+	title = {Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory},
+	volume = {133},
+	year = {2010},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3463799}}
+
+@article{Li_2011b,
+	author = {Li,Zhendong and Liu,Wenjian},
+	date-added = {2020-10-28 14:18:56 +0100},
+	date-modified = {2020-12-09 09:57:45 +0100},
+	doi = {10.1063/1.3660688},
+	journal = {J. Chem. Phys.},
+	number = {19},
+	pages = {194106},
+	title = {Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation},
+	volume = {135},
+	year = {2011},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3660688}}
+
+@article{Li_2011a,
+	author = {Li,Zhendong and Liu,Wenjian and Zhang,Yong and Suo,Bingbing},
+	date-added = {2020-10-28 14:18:03 +0100},
+	date-modified = {2020-12-09 09:57:33 +0100},
+	doi = {10.1063/1.3573374},
+	journal = {J. Chem. Phys.},
+	number = {13},
+	pages = {134101},
+	title = {Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application},
+	volume = {134},
+	year = {2011},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3573374}}
+
+@article{Casanova_2020,
+	author = {D. Casanova and A. I. Krylov},
+	date-added = {2020-10-25 13:00:27 +0100},
+	date-modified = {2020-10-25 13:01:40 +0100},
+	doi = {10.1039/c9cp06507e},
+	journal = {Phys. Chem. Chem. Phys.},
+	pages = {4326},
+	title = {Spin-Flip Methods in Quantum Chemistry},
+	volume = {22},
+	year = {2020},
+	bdsk-url-1 = {https://doi.org/10.1039/c9cp06507e}}
+
+@article{Zhang_2004,
+	author = {Zhang, Fan and Burke, Kieron},
+	date-added = {2020-10-20 14:41:53 +0200},
+	date-modified = {2020-10-20 14:42:07 +0200},
+	doi = {10.1103/PhysRevA.69.052510},
+	journal = {Phys. Rev. A},
+	pages = {052510},
+	title = {Adiabatic connection for near degenerate excited states},
+	volume = {69},
+	year = {2004},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.69.052510},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.69.052510}}
+
+@article{Bottcher_1974,
+	author = {C. Bottcher and K. Docken},
+	date-added = {2020-10-20 11:40:00 +0200},
+	date-modified = {2020-10-20 11:40:00 +0200},
+	doi = {10.1088/0022-3700/7/1/002},
+	journal = {J. Phys. B: At. Mol. Phys.},
+	pages = {L5},
+	title = {Autoionizing States of the Hydrogen Molecule.},
+	volume = {7},
+	year = {1974},
+	bdsk-url-1 = {https://doi.org/10.1088/0022-3700/7/1/002}}
+
+@article{Burges_1995,
+	author = {A. Burgers and D. Wintgen and J.-M. Rost},
+	date-added = {2020-10-20 11:39:21 +0200},
+	date-modified = {2020-10-20 11:39:21 +0200},
+	doi = {10.1088/0953-4075/28/15/010},
+	journal = {J. Phys. B: At. Mol. Opt. Phys.},
+	pages = {3163--3183},
+	title = {Highly doubly excited S states of the helium atom},
+	volume = {28},
+	year = {1995},
+	bdsk-url-1 = {https://doi.org/10.1088/0953-4075/28/15/010}}
+
+@article{Madden_1963,
+	author = {R. P. Madden and K. Codling},
+	date-added = {2020-10-20 11:38:50 +0200},
+	date-modified = {2020-10-20 11:38:50 +0200},
+	doi = {10.1103/PhysRevLett.10.516},
+	journal = {Phys. Rev. Lett.},
+	pages = {516},
+	title = {New Autoionizing Atomic Energy Levels in He, Ne, and Ar},
+	volume = {10},
+	year = {1963},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.10.516}}
+
+@article{Hesselmann_2011,
+	author = {He{\ss}elmann,Andreas and G{\"o}rling,Andreas},
+	date-added = {2020-10-16 09:43:08 +0200},
+	date-modified = {2020-10-16 09:54:24 +0200},
+	doi = {10.1063/1.3517312},
+	journal = {The Journal of Chemical Physics},
+	number = {3},
+	pages = {034120},
+	title = {Efficient exact-exchange time-dependent density-functional theory methods and their relation to time-dependent Hartree--Fock},
+	volume = {134},
+	year = {2011},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3517312}}
+
+@article{Hellgren_2012,
+	author = {Hellgren, Maria and Gross, E. K. U.},
+	date-added = {2020-10-16 09:38:19 +0200},
+	date-modified = {2020-10-16 09:54:49 +0200},
+	doi = {10.1103/PhysRevA.85.022514},
+	journal = {Phys. Rev. A},
+	pages = {022514},
+	title = {Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory},
+	volume = {85},
+	year = {2012},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.85.022514},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.85.022514}}
+
+@article{Hellgren_2013,
+	author = {Hellgren, Maria and Gross, E. K. U.},
+	date-added = {2020-10-16 09:37:50 +0200},
+	date-modified = {2020-10-16 09:54:42 +0200},
+	doi = {10.1103/PhysRevA.88.052507},
+	journal = {Phys. Rev. A},
+	pages = {052507},
+	title = {Discontinuous functional for linear-response time-dependent density-functional theory: The exact-exchange kernel and approximate forms},
+	volume = {88},
+	year = {2013},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevA.88.052507},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevA.88.052507}}
+
+@article{Staroverov_1998,
+	abstract = {A technique for reducing computational effort in multireference second-order perturbation theory with very large complete active space {\v Z}CAS. SCF reference functions is proposed. This is achieved by construction of an effective Hamiltonian within the space of configurations dominating the reference function expansion. The method is tested on the standard problems of singlet\textendash{}triplet {\v Z}1A1\textendash{}3B1. separation in the CH 2 radical and vertical excitation energies in formaldehyde. Numerical results show that good accuracy can be obtained even with substantially reduced model spaces. q 1998 Elsevier Science B.V. All rights reserved.},
+	author = {Staroverov, Viktor N. and Davidson, Ernest R.},
+	date-added = {2020-09-01 13:18:30 +0200},
+	date-modified = {2020-09-01 13:18:30 +0200},
+	doi = {10.1016/S0009-2614(98)01092-6},
+	file = {/Users/loos/Zotero/storage/EBHP4UN5/Staroverov and Davidson - 1998 - The reduced model space method in multireference s.pdf},
+	issn = {00092614},
+	journal = {Chem. Phys. Lett.},
+	language = {en},
+	month = nov,
+	number = {5-6},
+	pages = {435-444},
+	title = {The Reduced Model Space Method in Multireference Second-Order Perturbation Theory},
+	volume = {296},
+	year = {1998},
+	bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(98)01092-6}}
+
+@article{Rawlings_1983,
+	author = {Rawlings, Diane C and Davidson, Ernest R},
+	date-added = {2020-09-01 13:18:01 +0200},
+	date-modified = {2020-09-01 13:18:20 +0200},
+	doi = {10.1016/0009-2614(83)80080-3},
+	file = {/Users/loos/Zotero/storage/W9ZT5W8N/RAILINGS and DAVIDSON - 1983 - THE RAYLEIGH-SCHRijDINGER BK METHOD APPLIED TO THE.pdf},
+	journal = {Chem. Phys. Lett.},
+	number = {5},
+	pages = {4},
+	title = {{{The Rayleigh}}-{{Schrodinger Bk Method Applied To The Lower Electronic States Of Pyrrole}}},
+	volume = {98},
+	year = {1983},
+	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(83)80080-3}}
+
+@article{Davidson_1981,
+	author = {Davidson, Ernest R. and McMurchie, Larry E. and Day, Sheryl J.},
+	date-added = {2020-09-01 13:17:55 +0200},
+	date-modified = {2020-09-01 13:17:55 +0200},
+	doi = {10.1063/1.440954},
+	file = {/Users/loos/Zotero/storage/BWUPHNX4/Davidson et al. - 1981 - The iBi sub iKi sub method Applica.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = may,
+	number = {10},
+	pages = {5491--5496},
+	shorttitle = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method},
+	title = {The {{{\emph{B}}}} {\textsubscript{ }}{{{\textsubscript{{\emph{K}}}}}}{\textsubscript{ }} Method: {{Application}} to Methylene},
+	volume = {74},
+	year = {1981},
+	bdsk-url-1 = {https://doi.org/10.1063/1.440954}}
+
+@article{Nitzsche_1978b,
+	abstract = {A b initio SCF-CI calculations have been performed on several states of N-methylacetamide near the ground-state equilibrium geometry. The 3 m * state is predicted to lie about 0.5-0.6 eV above the 3 n \textasciitilde{} s*tate. The 3 n \textasciitilde{} s*tate is expected to lie about 0.2-0.3 eV below the experimental l n r * state at 5.5 eV. The I K K * , IK\textasciitilde{}P,,and ln3p configurations are predicted to be strongly mixed, giving three states of large oscillator strength in the region of the broad V band of the absorption spectrum.},
+	author = {Nitzsche, Larry E. and Davidson, Ernest R.},
+	date-added = {2020-09-01 13:17:49 +0200},
+	date-modified = {2020-09-01 13:17:49 +0200},
+	doi = {10.1021/ja00491a013},
+	file = {/Users/loos/Zotero/storage/DVYMZD27/Nitzsche and Davidson - 1978 - Ab initio calculation of some vertical excitation .pdf},
+	issn = {0002-7863},
+	journal = {J. Am. Chem. Soc.},
+	language = {en},
+	month = nov,
+	number = {23},
+	pages = {7201--7204},
+	title = {Ab Initio Calculation of Some Vertical Excitation Energies of {{N}}-Methylacetamide},
+	volume = {100},
+	year = {1978},
+	bdsk-url-1 = {https://doi.org/10.1021/ja00491a013}}
+
+@article{LiManni_2013,
+	abstract = {A new multiconfigurational quantum chemical method, SplitGAS, is presented. The configuration interaction expansion, generated from a generalized active space, GAS, wave function is split in two parts, a principal part containing the most relevant configurations and an extended part containing less relevant, but not negligible, configurations. The partition is based on an orbital criterion. The SplitGAS method has been employed to study the HF, N2, and Cr2 molecules. The results on these systems, especially on the challenging, multiconfigurational Cr2 molecule, are satisfactory. While SplitGAS is comparable with the GASSCF method in terms of memory requirements, it performs better than the complete active space method followed by second-order perturbation theory, CASPT2, in terms of equilibrium bond length, dissociation energy, and vibrational properties.},
+	author = {Li Manni, Giovanni and Ma, Dongxia and Aquilante, Francesco and Olsen, Jeppe and Gagliardi, Laura},
+	date-added = {2020-09-01 13:17:43 +0200},
+	date-modified = {2020-09-01 13:17:43 +0200},
+	doi = {10.1021/ct400046n},
+	file = {/Users/loos/Zotero/storage/TKY5BQKF/Li Manni et al. - 2013 - SplitGAS Method for Strong Correlation and the Cha.pdf},
+	issn = {1549-9618, 1549-9626},
+	journal = {J. Chem. Theory Comput.},
+	language = {en},
+	month = aug,
+	number = {8},
+	pages = {3375-3384},
+	title = {{{SplitGAS Method}} for {{Strong Correlation}} and the {{Challenging Case}} of {{Cr}} {\textsubscript{2}}},
+	volume = {9},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1021/ct400046n}}
+
+@article{Gershgorn_1968,
+	author = {Gershgorn, Z. and Shavitt, I.},
+	date-added = {2020-09-01 13:17:05 +0200},
+	date-modified = {2020-09-01 13:17:05 +0200},
+	doi = {10.1002/qua.560020603},
+	file = {/Users/loos/Zotero/storage/VPC9E83K/Gershgorn and Shavitt - 1968 - An application of perturbation theory ideas in con.pdf},
+	issn = {0020-7608, 1097-461X},
+	journal = {Int. J. Quantum Chem.},
+	language = {en},
+	month = nov,
+	number = {6},
+	pages = {751--759},
+	title = {An Application of Perturbation Theory Ideas in Configuration Interaction Calculations},
+	volume = {2},
+	year = {1968},
+	bdsk-url-1 = {https://doi.org/10.1002/qua.560020603}}
+
+@article{Malrieu_1985,
+	abstract = {The theory of effective Hamiltonians is well established. However, limitations appear in its applicability for many problems in molecular physics and quantum chemistry. The standard effective Hamiltonians may become strongly non-Hermitian when there is a large coupling between the model space, in which they are defined, and the outer space Moreover, in the presence of intruder states, discontinuities appear in the matrix elements of these effective Hamiltonians as a function of the internuclear distances. To solve these difficulties, a new class of effective Hamiltonians (called intermediate Hamiltonians) is presented; only one part of their roots are exact eigen-energies of the full Hamiltonian. The theory of these intermediate Hamiltonians is presented by means of a new wave-operator R which is the analogue of the wave-operator Omega in the theory of effective Hamiltonians. Solutions are obtained by a generalised degenerate perturbation theory (GDPT) and by iterative procedures. Two model systems are numerically solved which demonstrate the good convergence properties of GDPT with respect to standard degenerate perturbation theory (DPT). Continuity of the solutions is also checked in the presence of an intruder state.},
+	author = {J P Malrieu and P Durand and J P Daudey},
+	date-added = {2020-09-01 13:10:57 +0200},
+	date-modified = {2020-09-01 13:19:11 +0200},
+	doi = {10.1088/0305-4470/18/5/014},
+	journal = {J. Phys. A: Math. Theor.},
+	month = {apr},
+	number = {5},
+	pages = {809--826},
+	publisher = {{IOP} Publishing},
+	title = {Intermediate Hamiltonians as a new class of effective Hamiltonians},
+	url = {https://doi.org/10.1088%2F0305-4470%2F18%2F5%2F014},
+	volume = {18},
+	year = 1985,
+	bdsk-url-1 = {https://doi.org/10.1088%2F0305-4470%2F18%2F5%2F014},
+	bdsk-url-2 = {https://doi.org/10.1088/0305-4470/18/5/014}}
+
+@article{Dvorak_2019b,
+	author = {M. Dvorak and D. Golze and P. Rinke},
+	date-added = {2020-09-01 12:56:52 +0200},
+	date-modified = {2020-09-01 12:57:50 +0200},
+	doi = {10.1103/PhysRevMaterials.3.070801},
+	journal = {Phys. Rev. Mat.},
+	pages = {070801(R)},
+	title = {Quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with $GW$/BSE},
+	volume = {3},
+	year = {2019},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}
+
+@article{Dvorak_2019a,
+	author = {M. Dvorak and P. Rinke},
+	date-added = {2020-09-01 12:55:55 +0200},
+	date-modified = {2020-09-01 12:56:40 +0200},
+	doi = {10.1103/PhysRevB.99.115134},
+	journal = {Phys. Rev. B},
+	pages = {115134},
+	title = {Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions},
+	volume = {99},
+	year = {2019},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevB.99.115134}}
+
+@article{Gunnarsson_1976,
+	author = {Gunnarsson, O. and Lundqvist, B. I.},
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+	doi = {10.1103/PhysRevB.13.4274},
+	issue = {10},
+	journal = {Phys. Rev. B},
+	month = {May},
+	numpages = {0},
+	pages = {4274--4298},
+	publisher = {American Physical Society},
+	title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.13.4274},
+	volume = {13},
+	year = {1976},
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+
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+	doi = {https://doi.org/10.1016/0038-1098(79)90254-0},
+	issn = {0038-1098},
+	journal = {Solid State Commun.},
+	number = {8},
+	pages = {567 - 571},
+	title = {The gradient approximation to the exchange-correlation energy functional: A generalization that works},
+	url = {http://www.sciencedirect.com/science/article/pii/0038109879902540},
+	volume = {31},
+	year = {1979},
+	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/0038109879902540},
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+
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+	author = {H.-H. Teh and J. E. Subotnik},
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+	pages = {3426--3432},
+	title = {The Simplest Possible Approach for Simulating S0−S1 Conical Intersections with DFT/TDDFT: Adding One Doubly Excited Configuration},
+	volume = {10},
+	year = {2019},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.9b00981}}
+
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+	author = {P. L{\"o}wdin},
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+	doi = {10.1016/0022-2852(63)90151-6},
+	journal = {J. Mol. Spectrosc.},
+	pages = {12--33},
+	title = {Studies in perturbation theory: Part I. An elementary iteration-variation procedure for solving the Schr{\"o}dinger equation by partitioning technique},
+	volume = {10},
+	year = {1963},
+	bdsk-url-1 = {https://doi.org/10.1016/0022-2852(63)90151-6}}
+
+@article{Petersilka_1996,
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+	doi = {10.1103/PhysRevLett.76.1212},
+	journal = {Phys. Rev. Lett.},
+	pages = {1212},
+	title = {Excitation Energies From Time-Dependent Density-Functional Theory},
+	volume = {76},
+	year = {1996},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.76.1212}}
+
+@article{Nielsen_1980,
+	author = {Egon S. Nielsen and Poul Jorgensen},
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+	title = {Transition moments and dynamic polarizabilities in a second order polarization propagator approach},
+	volume = {73},
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+
+@article{Oddershede_1977,
+	author = {Jens Oddershede and Poul Jorgensen},
+	date-added = {2020-06-22 20:36:10 +0200},
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+	title = {An order analysis of the particle--hole propagator},
+	volume = {66},
+	year = {1977},
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+
+@phdthesis{Huix-Rotllant_PhD,
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+	school = {Universit{\'e} de Grenoble},
+	title = {Improved correlation kernels for linear-response time-dependent density-functional theory},
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+	school = {Universit{\'e} Pierre et Marie Curie --- Paris VI},
+	title = {Range-Separated Density-Functional Theory for Molecular Excitation Energies},
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+	year = {2014},
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+	pages = {241405},
+	publisher = {American Physical Society},
+	title = {Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening},
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+	author = {P. F. Loos},
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+	date-modified = {2020-05-19 16:22:58 +0200},
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+	note = {\url{https://github.com/pfloos/QuAcK}},
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+	year = {2019},
+	bdsk-url-1 = {https://github.com/LCPQ/quantum_package},
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+@article{Loos_2018a,
+	author = {P. F. Loos and A. Scemama and A. Blondel and Y. Garniron and M. Caffarel and D. Jacquemin},
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+	title = {A Mountaineering Strategy to Excited States: Highly-Accurate Reference Energies and Benchmarks},
+	volume = {14},
+	year = {2018},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.8b00406}}
+
+@article{Albrecht_1997,
+	author = {Albrecht, Stefan and Onida, Giovanni and Reining, Lucia},
+	date-added = {2020-05-18 21:40:28 +0200},
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+	doi = {10.1103/PhysRevB.55.10278},
+	issue = {16},
+	journal = {Phys. Rev. B},
+	month = {Apr},
+	numpages = {0},
+	pages = {10278--10281},
+	publisher = {American Physical Society},
+	title = {Ab initio Calculation of the Quasiparticle Spectrum and Excitonic Effects in ${\mathrm{Li}}_{2}$O},
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+	volume = {55},
+	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},
+	date-modified = {2020-05-18 21:40:28 +0200},
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+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	number = {4},
+	pages = {319 - 320},
+	title = {Elimination of energy denominators in M{\o}ller---Plesset perturbation theory by a Laplace transform approach},
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+	volume = {181},
+	year = {1991},
+	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/000926149180078C},
+	bdsk-url-2 = {https://doi.org/10.1016/0009-2614(91)80078-C}}
+
+@article{Angeli_2012,
+	author = {Angeli, Celestino and Cimiraglia, Renzo and Pastore, Mariachiara},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1080/00268976.2012.689872},
+	issn = {0026-8976, 1362-3028},
+	journal = {Mol. Phys.},
+	language = {en},
+	month = dec,
+	number = {23},
+	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},
+	volume = {110},
+	year = {2012},
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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},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1021/acs.jpca.7b05222},
+	eprint = {https://doi.org/10.1021/acs.jpca.7b05222},
+	journal = {J. Phys. Chem. A},
+	note = {PMID: 28738157},
+	number = {32},
+	pages = {6122-6134},
+	title = {Calculations of n→π* Transition Energies: Comparisons Between TD-DFT, ADC, CC, CASPT2, and BSE/GW Descriptions},
+	url = {https://doi.org/10.1021/acs.jpca.7b05222},
+	volume = {121},
+	year = {2017},
+	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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+	month = {mar},
+	number = {5},
+	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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+	volume = {18},
+	year = 1995,
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+
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+	pages = {9047-9052},
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+	year = {1996},
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+
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+	doi = {10.1103/PhysRev.127.1391},
+	issn = {0031-899X},
+	journal = {Phys. Rev.},
+	language = {en},
+	month = aug,
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+	title = {Self-{{Consistent Approximations}} in {{Many}}-{{Body Systems}}},
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+	pages = {4514--4517},
+	publisher = {American Physical Society},
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+
+@article{Bernardi_1990,
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+	journal = {Journal of the American Chemical Society},
+	language = {en},
+	month = feb,
+	number = {5},
+	pages = {1737-1744},
+	shorttitle = {The Mechanism of Ground-State-Forbidden Photochemical Pericyclic Reactions},
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+	volume = {112},
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+
+@article{Bernardi_1996,
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+	date-added = {2020-05-18 21:40:28 +0200},
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+	doi = {10.1039/cs9962500321},
+	issn = {0306-0012, 1460-4744},
+	journal = {Chem. Soc. Rev.},
+	language = {en},
+	number = {5},
+	pages = {321},
+	title = {Potential Energy Surface Crossings in Organic Photochemistry},
+	volume = {25},
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+
+@article{Blase_1994,
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+	doi = {10.1103/PhysRevB.49.4973},
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+	journal = {Phys. Rev. B},
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+	numpages = {0},
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+	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,
+	author = {Blase, X. and Rubio, Angel and Louie, Steven G. and Cohen, Marvin L.},
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+	doi = {10.1103/PhysRevB.51.6868},
+	issue = {11},
+	journal = {Phys. Rev. B},
+	month = {Mar},
+	numpages = {0},
+	pages = {6868--6875},
+	publisher = {American Physical Society},
+	title = {Quasiparticle Band Structure of Bulk Hexagonal Boron Nitride and Related Systems},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868},
+	volume = {51},
+	year = {1995},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.51.6868},
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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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+	journal = {Appl. Phys. Lett.},
+	number = {17},
+	pages = {171909},
+	title = {Charge-Transfer Excitations in Molecular Donor-Acceptor Complexes within the Many-Body Bethe-Salpeter Approach},
+	volume = {99},
+	year = {2011},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3655352}}
+
+@article{Blase_2018,
+	author = {Blase, Xavier and Duchemin, Ivan and Jacquemin, Denis},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1039/C7CS00049A},
+	issue = {3},
+	journal = {Chem. Soc. Rev.},
+	pages = {1022-1043},
+	publisher = {The Royal Society of Chemistry},
+	title = {The Bethe--Salpeter equation in chemistry: relations with TD-DFT{,} applications and challenges},
+	url = {http://dx.doi.org/10.1039/C7CS00049A},
+	volume = {47},
+	year = {2018},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/C7CS00049A}}
+
+@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.},
+	date-added = {2020-05-18 21:40:28 +0200},
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+	doi = {10.1103/PhysRevB.69.155112},
+	issue = {15},
+	journal = {Phys. Rev. B},
+	month = {Apr},
+	numpages = {14},
+	pages = {155112},
+	publisher = {American Physical Society},
+	title = {Long-Range Contribution to the Exchange-Correlation Kernel of Time-Dependent Density Functional Theory},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112},
+	volume = {69},
+	year = {2004},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.69.155112},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.69.155112}}
+
+@article{Bredas_2014,
+	author = {Bredas, Jean-Luc},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-21 08:48:23 +0200},
+	doi = {10.1039/C3MH00098B},
+	file = {/Users/loos/Zotero/storage/QZ92N6TD/Bredas - 2014 - Mind the gap!.pdf},
+	issn = {2051-6347, 2051-6355},
+	journal = {Mater. Horiz.},
+	language = {en},
+	number = {1},
+	pages = {17-19},
+	title = {Mind the Gap!},
+	volume = {1},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1039/C3MH00098B}}
+
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+	journal = {Phys. Rev. Lett.},
+	language = {en},
+	month = mar,
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+	pages = {126403},
+	shorttitle = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}},
+	title = {Piecewise {{Linearity}} of {{Approximate Density Functionals Revisited}}: {{Implications}} for {{Frontier Orbital Energies}}},
+	volume = {110},
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+
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+	volume = {8},
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+	volume = {94},
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+	volume = {6},
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+	journal = {SciPost Phys.},
+	pages = {20},
+	publisher = {SciPost},
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+	abstract = {We present a new cubic scaling algorithm for the calculation of the RPA correlation energy. Our scheme splits up the dependence between the occupied and virtual orbitals in χ0 by use of Cauchy's integral formula. This introduces an additional integral to be carried out, for which we provide a geometrically convergent quadrature rule. Our scheme also uses the newly developed Interpolative Separable Density Fitting algorithm to further reduce the computational cost in a way analogous to that of the Resolution of Identity method.},
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+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
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+	title = {Cubic Scaling Algorithms for RPA Correlation Using Interpolative Separable Density Fitting},
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+	title = {The Nobel Prize in Chemistry 2013},
+	year = {2013}}
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+	journal = {Phys. Rev. Lett.},
+	month = {Jul},
+	numpages = {0},
+	pages = {856--859},
+	publisher = {American Physical Society},
+	title = {Excitons and Optical Spectrum of the $\mathrm{Si}(111)\ensuremath{-}(2\ifmmode\times\else\texttimes\fi{}1)$ Surface},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
+	volume = {83},
+	year = {1999},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.83.856},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.83.856}}
+
+@article{Rohlfing_2000,
+	author = {Rohlfing, Michael and Louie, Steven G.},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1103/PhysRevB.62.4927},
+	issue = {8},
+	journal = {Phys. Rev. B},
+	month = {Aug},
+	numpages = {0},
+	pages = {4927--4944},
+	publisher = {American Physical Society},
+	title = {Electron-hole excitations and optical spectra from first principles},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927},
+	volume = {62},
+	year = {2000},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.62.4927},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.62.4927}}
+
+@article{Romaniello_2009a,
+	author = {Romaniello, P. and Guyot, S. and Reining, L.},
+	date-added = {2020-05-18 21:40:28 +0200},
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+	journal = {J. Chem. Phys.},
+	pages = {154111},
+	title = {The Self-Energy beyond {{GW}}: {{Local}} and Nonlocal Vertex Corrections},
+	volume = {131},
+	year = {2009},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3249965}}
+
+@article{Romaniello_2009b,
+	author = {Romaniello,P. and Sangalli,D. and Berger,J. A. and Sottile,F. and Molinari,L. G. and Reining,L. and Onida,G.},
+	date-added = {2020-05-18 21:40:28 +0200},
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+	title = {Double excitations in finite systems},
+	volume = {130},
+	year = {2009},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3065669}}
+
+@article{Romaniello_2012,
+	author = {Romaniello, Pina and Bechstedt, Friedhelm and Reining, Lucia},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1103/PhysRevB.85.155131},
+	file = {/Users/loos/Zotero/storage/PLHVA772/Romaniello_2012.pdf},
+	issn = {1098-0121, 1550-235X},
+	journal = {Phys. Rev. B},
+	language = {en},
+	month = apr,
+	number = {15},
+	pages = {155131},
+	shorttitle = {Beyond the {{G W}} Approximation},
+	title = {Beyond the {{G W}} Approximation: {{Combining}} Correlation Channels},
+	volume = {85},
+	year = {2012},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.85.155131}}
+
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+	author = {Rostgaard, C. and Jacobsen, K. W. and Thygesen, K. S.},
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+	doi = {10.1103/PhysRevB.81.085103},
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+	issn = {1098-0121, 1550-235X},
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+	language = {en},
+	month = feb,
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+	date-added = {2020-05-18 21:40:28 +0200},
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+	doi = {http://dx.doi.org/10.1063/1.1752875},
+	journal = {J. Chem. Phys.},
+	pages = {11449-11464},
+	title = {Intermediate State Representation Approach to Physical Properties of Electronically Excited Molecules},
+	url = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875},
+	volume = {120},
+	year = {2004},
+	bdsk-url-1 = {http://scitation.aip.org/content/aip/journal/jcp/120/24/10.1063/1.1752875},
+	bdsk-url-2 = {http://dx.doi.org/10.1063/1.1752875}}
+
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+	author = {Jochen Schirmer},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	publisher = {Springer},
+	title = {Many-Body Methods for Atoms, Molecules and Clusters},
+	year = {2018}}
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+	pages = {134110},
+	title = {Benchmarks for Electronically Excited States: CASPT2, CC2, CCSD and CC3},
+	volume = {128},
+	year = {2008}}
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+	title = {Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals},
+	url = {https://doi.org/10.1063/1.3656734},
+	volume = {135},
+	year = {2011},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3656734}}
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+	title = {Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree--Fock theory},
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+	issue = {2},
+	journal = {Phys. Rev.},
+	month = {Apr},
+	numpages = {0},
+	pages = {708--714},
+	publisher = {American Physical Society},
+	title = {Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton},
+	url = {https://link.aps.org/doi/10.1103/PhysRev.144.708},
+	volume = {144},
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+
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+	date-added = {2020-05-18 21:40:28 +0200},
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+	issue = {20},
+	journal = {Phys. Rev. Lett.},
+	month = {Nov},
+	numpages = {0},
+	pages = {1888--1891},
+	publisher = {American Physical Society},
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+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888},
+	volume = {51},
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+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.51.1888},
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+
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+	author = {Sharifzadeh, Sahar and Darancet, Pierre and Kronik, Leeor and Neaton, Jeffrey B.},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
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+	journal = {J. Phys. Chem. Lett.},
+	number = {13},
+	pages = {2197-2201},
+	title = {Low-Energy Charge-Transfer Excitons in Organic Solids from First-Principles: The Case of Pentacene},
+	url = {https://doi.org/10.1021/jz401069f},
+	volume = {4},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1021/jz401069f}}
+
+@article{Shishkin_2007,
+	author = {Shishkin, M. and Kresse, G.},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1103/PhysRevB.75.235102},
+	file = {/Users/loos/Zotero/storage/24DHAPLN/Shishkin_2007.pdf},
+	issn = {1098-0121, 1550-235X},
+	journal = {Phys. Rev. B},
+	language = {en},
+	month = jun,
+	number = {23},
+	pages = {235102},
+	title = {Self-Consistent {{G W}} Calculations for Semiconductors and Insulators},
+	volume = {75},
+	year = {2007},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.75.235102}}
+
+@article{Sottile_2003,
+	author = {Francesco Sottile and Valerio Olevano and Lucia Reining},
+	date-added = {2020-05-18 21:40:28 +0200},
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+	doi = {10.1103/PhysRevLett.91.056402},
+	journal = {Phys. Rev. Lett.},
+	pages = {056402},
+	title = {Parameter-Free Calculation of Response Functions in Time-Dependent Density-Functional Theory},
+	volume = {91},
+	year = {2003},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.91.056402}}
+
+@article{Stan_2009,
+	author = {Stan, Adrian and Dahlen, Nils Erik and {van Leeuwen}, Robert},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2020-05-18 21:40:28 +0200},
+	doi = {10.1063/1.3089567},
+	file = {/Users/loos/Zotero/storage/M4YMAWCH/Stan_2009.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = mar,
+	number = {11},
+	pages = {114105},
+	title = {Levels of Self-Consistency in the {{GW}} Approximation},
+	volume = {130},
+	year = {2009},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.3089567}}
+
+@article{Stein_2009,
+	author = {Stein, Tamar and Kronik, Leeor and Baer, Roi},
+	date-added = {2020-05-18 21:40:28 +0200},
+	date-modified = {2021-01-11 09:20:50 +0100},
+	doi = {10.1021/ja8087482},
+	journal = {J. Am. Chem. Soc.},
+	number = {8},
+	pages = {2818-2820},
+	title = {Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory},
+	volume = {131},
+	year = {2009},
+	bdsk-url-1 = {https://doi.org/10.1021/ja8087482}}
+
+@article{Stein_2010,
+	author = {Tamar Stein and Helen Eisenberg and Leeor Kronik and Roi Baer},
+	date-added = {2020-05-18 21:40:28 +0200},
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+	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},
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+	title = {Curvature and Frontier Orbital Energies in Density Functional Theory},
+	volume = {3},
+	year = {2012},
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+	issue = {4},
+	journal = {Phys. Rev. Lett.},
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+	numpages = {0},
+	pages = {290--294},
+	publisher = {American Physical Society},
+	title = {Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal},
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+	doi = {10.1007/BF02725962},
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+	journal = {Theor. Chem. Acc.},
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+
+@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.},
+	number = {2},
+	pages = {153--170},
+	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules I. Pyrrole},
+	url = {http://www.sciencedirect.com/science/article/pii/S0301010496003035},
+	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.},
+	number = {2},
+	pages = {175--190},
+	title = {Polarization Propagator Study of Electronic Excitation in key Heterocyclic Molecules II. Furan},
+	url = {http://www.sciencedirect.com/science/article/pii/S0301010497002565},
+	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},
+	issue = {11},
+	journal = {Phys. Rev. B},
+	month = {Mar},
+	numpages = {5},
+	pages = {115104},
+	publisher = {American Physical Society},
+	title = {GW quasiparticle spectra from occupied states only},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.81.115104},
+	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.},
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+	month = {Mar},
+	numpages = {0},
+	pages = {2327--2330},
+	publisher = {American Physical Society},
+	title = {Evaluation of $\mathit{GW}$ Approximations for the Self-Energy of a Hubbard Cluster},
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+	url = {https://doi.org/10.1021/acs.jpclett.7b02740},
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+	title = {Correlation-Enhanced Electron-Phonon Coupling: Applications of $GW$ and Screened Hybrid Functional to Bismuthates, Chloronitrides, and Other High-${T}_{c}$ Superconductors},
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+	volume = {3},
+	year = {2013},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevX.3.021011},
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+	author = {Zhang,Du and Steinmann,Stephan N. and Yang,Weitao},
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+	doi = {10.1063/1.4966920},
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+	journal = {The Journal of Chemical Physics},
+	number = {17},
+	pages = {174305},
+	title = {GW-BSE approach on S1 vertical transition energy of large charge transfer compounds: A performance assessment},
+	url = {https://doi.org/10.1063/1.4966920},
+	volume = {145},
+	year = {2016},
+	bdsk-url-1 = {https://doi.org/10.1063/1.4966920}}
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+	author = {Golze, Dorothea and Dvorak, Marc and Rinke, Patrick},
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+	journal = {Front. Chem.},
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+	title = {The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy},
+	volume = {7},
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+	bdsk-url-1 = {https://www.frontiersin.org/article/10.3389/fchem.2019.00377},
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+@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.},
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+	author = {Christof H{\"a}ttig},
+	booktitle = {Response Theory and Molecular Properties (A Tribute to Jan Linderberg and Poul J{\o}rgensen)},
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+	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)},
+	url = {http://www.sciencedirect.com/science/article/pii/S0065327605500030},
+	volume = {50},
+	year = {2005},
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+
+@article{Psi4,
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+	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},
+	number = {7},
+	pages = {3185--3197},
+	title = {Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability},
+	url = {https://doi.org/10.1021/acs.jctc.7b00174},
+	volume = {13},
+	year = {2017},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b00174}}
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+	author = {M. E. Harding and J. Vazquez and B. Ruscic and A. K. Wilson and J. Gauss and J. F. Stanton},
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+	doi = {10.1002/wcms.1172},
+	issn = {1759-0884},
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+	number = {3},
+	pages = {269--284},
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+	title = {The Second-Order Approximate Coupled Cluster Singles and Doubles Model CC2},
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+	volume = {13},
+	year = {2012},
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+	editor = {S. K. Ghosh and P. K. Chattaraj},
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+	publisher = {CRC Press},
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+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.7b00963}}
+
+@article{Bauschlicher_1995,
+	author = {Bauschlicher, Charles W. and Ma\^{i}tre, Philippe},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1007/s002140050068},
+	issn = {0040-5744},
+	journal = {Theor. Chem. Acc.},
+	number = {2},
+	pages = {189},
+	publisher = {Springer Nature},
+	title = {Theoretical study of the first transition row oxides and sulfides},
+	url = {http://dx.doi.org/10.1007/s002140050068},
+	volume = {90},
+	year = {1995},
+	bdsk-url-1 = {http://dx.doi.org/10.1007/s002140050068}}
+
+@article{Belohorec_93,
+	author = {Peter Belohorec and Stuart M. Rothstein and Jan Vrbik},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1063/1.464838},
+	journal = {J. Chem. Phys.},
+	number = {8},
+	pages = {6401-6405},
+	title = {Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants},
+	url = {https://doi.org/10.1063/1.464838},
+	volume = {98},
+	year = {1993},
+	bdsk-url-1 = {https://doi.org/10.1063/1.464838},
+	bdsk-url-2 = {http://dx.doi.org/10.1063/1.464838}}
+
+@article{Bender_1969,
+	author = {Bender, Charles F. and Davidson, Ernest R.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1103/physrev.183.23},
+	issn = {0031-899X},
+	journal = {Phys. Rev.},
+	month = {Jul},
+	number = {1},
+	pages = {23--30},
+	publisher = {American Physical Society (APS)},
+	title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
+	url = {http://dx.doi.org/10.1103/physrev.183.23},
+	volume = {183},
+	year = {1969},
+	bdsk-url-1 = {http://dx.doi.org/10.1103/physrev.183.23}}
+
+@article{Berge_s_2008,
+	author = {Berg{\`e}s, Jacqueline and Varmenot, Nicolas and Scemama, Anthony and Abedinzadeh, Zohreh and Bobrowski, Krzysztof},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1021/jp711944v},
+	issn = {1520-5215},
+	journal = {J. Phys. Chem. A},
+	month = {Jul},
+	number = {30},
+	pages = {7015--7026},
+	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},
+	url = {http://dx.doi.org/10.1021/jp711944v},
+	volume = {112},
+	year = {2008},
+	bdsk-url-1 = {http://dx.doi.org/10.1021/jp711944v}}
+
+@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},
+	month = oct,
+	number = {13},
+	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},
+	month = nov,
+	number = {19},
+	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},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	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,
+	author = {S. Boblest and C. Schimeczek and G. Wunner},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {Phys. Rev. A},
+	pages = {012505},
+	volume = {89},
+	year = {2014}}
+
+@article{Bockrath_1999,
+	author = {M. Bockrath and D. H. Cobden and J. Lu and A. G. Rinzler and R. E. Smalley and L. Balents and P. L. McEuen},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1038/17569},
+	journal = {Nature},
+	pages = {598},
+	title = {Luttinger-liquid behaviour in carbon nanotubes},
+	volume = {397},
+	year = {1999},
+	bdsk-url-1 = {https://doi.org/10.1038/17569}}
+
+@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},
+	month = oct,
+	number = {1-3},
+	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},
+	month = may,
+	number = {17},
+	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 = {2020-06-19 21:54:14 +0200},
+	doi = {10.1021/jo070452v},
+	journal = {J. Org. Chem.},
+	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},
+	month = sep,
+	number = {11},
+	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.},
+	month = aug,
+	number = {5},
+	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},
+	url = {http://aip.scitation.org/doi/full/10.1063/1.3193710},
+	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},
+	month = aug,
+	number = {8},
+	pages = {084104},
+	shorttitle = {Breaking the Carbon Dimer},
+	title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
+	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,
+	author = {Boschen, Jeffery S. and Theis, Daniel and Ruedenberg, Klaus and Windus, Theresa L.},
+	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},
+	month = feb,
+	number = {2},
+	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,
+	author = {Bouab{\c c}a, Thomas and Ben Amor, Nadia and Maynau, Daniel and Caffarel, Michel},
+	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},
+	month = mar,
+	number = {11},
+	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},
+	title = {What do we know about wave function nodes?},
+	volume = {2},
+	year = {2001}}
+
+@article{Bressanini_2005a,
+	author = {D. Bressanini and P. J. Reynolds},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {Phys. Rev. Lett.},
+	pages = {110201},
+	title = {Unexpected Symmetry in the Nodal Structure of the He Atom},
+	volume = {95},
+	year = {2005}}
+
+@article{Bressanini_2005b,
+	author = {D. Bressanini and G. Morosi and S. Tarasco},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {J. Chem. Phys.},
+	pages = {204109},
+	title = {An investigation of nodal structures and the construction of trial wave functions},
+	volume = {123},
+	year = {2005}}
+
+@article{Bressanini_2008,
+	author = {D. Bressanini and G. Morosi},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {J. Chem. Phys.},
+	pages = {054103},
+	title = {On the nodal structure of single-particle approximation based atomic wave functions},
+	volume = {129},
+	year = {2008}}
+
+@article{Bressanini_2012,
+	author = {D. Bressanini},
+	date-added = {2020-01-01 21:36:51 +0100},
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+	journal = {Phys. Rev. B},
+	pages = {115120},
+	title = {Implications of the two nodal domains conjecture for ground state fermionic wave functions},
+	volume = {86},
+	year = {2012}}
+
+@article{Bridgeman_2000,
+	author = {Bridgeman, Adam J. and Rothery, Joanne},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1039/a906523g},
+	issn = {1364-5447},
+	journal = {J. Chem. Soc. Dalton Trans.},
+	number = {2},
+	pages = {211--218},
+	publisher = {Royal Society of Chemistry (RSC)},
+	title = {Periodic trends in the diatomic monoxides and monosulfides of the 3d transition metals},
+	url = {http://dx.doi.org/10.1039/a906523g},
+	year = {2000},
+	bdsk-url-1 = {http://dx.doi.org/10.1039/a906523g}}
+
+@article{Budzak_2017,
+	author = {Budz{\'a}k, {\v S}. and Scalmani, G. and Jacquemin, D.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {J. Chem. Theory Comput.},
+	pages = {6237--6252},
+	title = {Accurate Excited-State Geometries: a CASPT2 and Coupled-Cluster Reference Database for Small Molecules},
+	volume = {13},
+	year = {2017}}
+
+@article{Buendia_2006,
+	author = {E. Buend{\'\i}a and F.J. G{\'a}lvez and A. Sarsa},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {https://doi.org/10.1016/j.cplett.2006.07.027},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	number = {4},
+	pages = {241 - 244},
+	title = {Correlated wave functions for the ground state of the atoms Li through Kr},
+	url = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
+	volume = {428},
+	year = {2006},
+	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261406010372},
+	bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2006.07.027}}
+
+@article{Buendia_2013,
+	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},
+	doi = {https://doi.org/10.1016/j.cplett.2012.12.055},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	number = {Supplement C},
+	pages = {12 - 17},
+	title = {Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms},
+	url = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
+	volume = {559},
+	year = {2013},
+	bdsk-url-1 = {http://www.sciencedirect.com/science/article/pii/S0009261413000079},
+	bdsk-url-2 = {https://doi.org/10.1016/j.cplett.2012.12.055}}
+
+@article{Buenker_1968,
+	author = {Buenker, Robert J. and Peyerimhoff, Sigrid D.},
+	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},
+	number = {3},
+	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},
+	month = apr,
+	number = {4},
+	pages = {1468},
+	title = {The {Wuppertal} multireference configuration interaction ({MRD}-{CI}) program system},
+	url = {https://link.springer.com/article/10.1007/s00214-014-1468-7},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1063/1.2207621},
+	file = {Snapshot:/home/scemama/Dropbox/Zotero/storage/SB8DJGT3/1.html:text/html},
+	issn = {0021-9606},
+	journal = {J. Chem. Phys.},
+	month = jul,
+	number = {1},
+	pages = {014108},
+	title = {Select-divide-and-conquer method for large-scale configuration interaction},
+	url = {http://aip.scitation.org/doi/abs/10.1063/1.2207621},
+	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.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1063/1.2741534},
+	issn = {1089-7690},
+	journal = {J. Chem. Phys.},
+	month = {Jun},
+	number = {23},
+	pages = {234105},
+	publisher = {AIP Publishing},
+	title = {Energy-consistent pseudopotentials for quantum Monte Carlo calculations},
+	url = {http://dx.doi.org/10.1063/1.2741534},
+	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.},
+	month = {Oct},
+	number = {16},
+	pages = {164115},
+	publisher = {AIP Publishing},
+	title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
+	url = {http://dx.doi.org/10.1063/1.2987872},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {J. Phys. B: At. Mol. Opt. Phys.},
+	pages = {561},
+	title = {Atoms in ultra-intense laser fields},
+	volume = {26},
+	year = {1993}}
+
+@article{Bytautas_2009,
+	author = {Bytautas, Laimutis and Ruedenberg, Klaus},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1016/j.chemphys.2008.11.021},
+	issn = {0301-0104},
+	journal = {Chem. Phys.},
+	month = {Feb},
+	number = {1-3},
+	pages = {64--75},
+	publisher = {Elsevier BV},
+	title = {A priori identification of configurational deadwood},
+	url = {http://dx.doi.org/10.1016/j.chemphys.2008.11.021},
+	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.},
+	number = {9},
+	pages = {094102},
+	title = {Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom},
+	url = {https://doi.org/10.1063/1.2011393},
+	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},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1103/physrevlett.99.153001},
+	issn = {1079-7114},
+	journal = {Phys. Rev. Lett.},
+	month = {Oct},
+	number = {15},
+	publisher = {American Physical Society (APS)},
+	title = {Multireference Quantum Monte Carlo Study of theO4Molecule},
+	url = {http://dx.doi.org/10.1103/PhysRevLett.99.153001},
+	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.},
+	month = {Dec},
+	number = {3-4},
+	pages = {275--287},
+	publisher = {Springer Nature},
+	title = {The lithium--thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry},
+	url = {http://dx.doi.org/10.1007/s00214-009-0713-y},
+	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.},
+	number = {4},
+	pages = {044111},
+	title = {Multi-Jastrow trial wavefunctions for electronic structure calculations with quantum Monte Carlo},
+	url = {https://doi.org/10.1063/1.3457364},
+	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.},
+	month = {Dec},
+	number = {12},
+	pages = {5286--5296},
+	publisher = {American Chemical Society (ACS)},
+	title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree--Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2Molecule},
+	url = {http://dx.doi.org/10.1021/ct5004252},
+	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.},
+	month = {Apr},
+	number = {15},
+	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},
+	url = {http://dx.doi.org/10.1063/1.4947093},
+	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},
+	url = {http://pubs.acs.org/doi/abs/10.1021/bk-2016-1234.ch002},
+	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.},
+	number = {17},
+	pages = {7084--7096},
+	title = {Time-Dependent Density-Functional Determination of Arbitrary Singlet and Triplet Excited-State Potential Energy Surfaces: Application to the Water Molecule},
+	url = {https://doi.org/10.1063/1.1312826},
+	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},
+	month = oct,
+	number = {39},
+	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 = {2020-06-21 21:38:08 +0200},
+	doi = {10.1140/epjb/e2018-90114-9},
+	journal = {Eur. Phys. J. B},
+	pages = {142},
+	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}}
+
+@inbook{Casida,
+	author = {M. E. Casida},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1142/9789812830586_0005},
+	editor = {D. P. Chong},
+	pages = {155--192},
+	publisher = {World Scientific, Singapore},
+	series = {Recent Advances in Density Functional Methods},
+	title = {Time-Dependent Density Functional Response Theory for Molecules},
+	year = {1995},
+	bdsk-url-1 = {https://doi.org/10.1142/9789812830586_0005}}
+
+@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},
+	month = {Oct},
+	number = {16},
+	publisher = {American Physical Society (APS)},
+	title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
+	url = {http://dx.doi.org/10.1103/PhysRevB.74.161102},
+	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},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	month = {Aug},
+	number = {4-6},
+	pages = {255--258},
+	publisher = {Elsevier BV},
+	title = {A consistent description of the iron dimer spectrum with a correlated single-determinant wave function},
+	url = {http://dx.doi.org/10.1016/j.cplett.2009.07.005},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1063/1.3380831},
+	issn = {1089-7690},
+	journal = {J. Chem. Phys.},
+	month = {Apr},
+	number = {15},
+	pages = {154113},
+	publisher = {AIP Publishing},
+	title = {Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited},
+	url = {http://dx.doi.org/10.1063/1.3380831},
+	volume = {132},
+	year = {2010},
+	bdsk-url-1 = {http://dx.doi.org/10.1063/1.3380831}}
+
+@article{Catalan_2006,
+	author = {Catal\'an, J. and {de Paz}, J. L. G.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1063/1.2158992},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = jan,
+	number = {3},
+	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}}
+
+@article{Cave_1988b,
+	author = {Cave, Robert J. and Davidson, Ernest R.},
+	date-added = {2020-01-01 21:36:51 +0100},
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+	doi = {10.1021/j100314a009},
+	issn = {0022-3654, 1541-5740},
+	journal = {J. Phys. Chem.},
+	language = {en},
+	month = feb,
+	number = {3},
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+	volume = {92},
+	year = {1988},
+	bdsk-url-1 = {https://doi.org/10.1021/j100314a009}}
+
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+	author = {Cave, Robert J. and Zhang, Fan and Maitra, Neepa T. and Burke, Kieron},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-06-19 21:18:58 +0200},
+	doi = {10.1016/j.cplett.2004.03.051},
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+	pages = {39--42},
+	title = {A Dressed {{TDDFT}} Treatment of the {{21Ag}} States of Butadiene and Hexatriene},
+	volume = {389},
+	year = {2004},
+	bdsk-url-1 = {https://doi.org/10.1016/j.cplett.2004.03.051}}
+
+@inbook{Ceperley_1979,
+	author = {D. M. Ceperley and M. H. Kalos},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	editor = {K. Binder},
+	publisher = {Springer Verlag, Berlin},
+	title = {Monte Carlo Methods in Statistical Physics},
+	year = {1979}}
+
+@article{Ceperley_1980,
+	author = {D. M. Ceperley and B. J. Alder},
+	date-added = {2020-01-01 21:36:51 +0100},
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+	journal = {Phys. Rev. Lett.},
+	keywords = {dft, qmech; jellium},
+	pages = {566--569},
+	title = {Ground State of the Electron Gas by a Stochastic Method},
+	volume = {45},
+	year = {1980}}
+
+@article{Ceperley_1991,
+	author = {D. M. Ceperley},
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+
+@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},
+	issue = {22},
+	journal = {Phys. Rev. B},
+	month = {Dec},
+	numpages = {5},
+	pages = {220102},
+	publisher = {American Physical Society},
+	title = {Evidence for stable square ice from quantum Monte Carlo},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.94.220102},
+	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.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1021/acs.jpca.8b01554},
+	file = {/Users/loos/Zotero/storage/J96RZ7JP/Chien et al. - 2018 - Excited States of Methylene, Polyenes, and Ozone f.pdf},
+	issn = {1089-5639, 1520-5215},
+	journal = {J. Phys. Chem. A},
+	language = {en},
+	month = mar,
+	number = {10},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	doi = {10.1063/1.461491},
+	journal = {J. Chem. Phys.},
+	number = {1},
+	pages = {361-363},
+	title = {Relativistic effective potentials in transition metal quantum Monte Carlo simulations},
+	url = {https://doi.org/10.1063/1.461491},
+	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_1998,
+	author = {Christiansen, Ove 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 = {10.1063/1.475801},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = mar,
+	number = {10},
+	pages = {3987-4001},
+	title = {A Coupled Cluster Study of the 1 {{1A1g}} and 1 {{1B2u}} States of Benzene},
+	volume = {108},
+	year = {1998},
+	bdsk-url-1 = {https://doi.org/10.1063/1.475801}}
+
+@article{Chuvylkin_2010,
+	author = {N. D. Chuvylkin and E. A. Smolenskiі and N. S. Zefirov},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:51 +0100},
+	journal = {Russian Chem. Bull.},
+	pages = {2005},
+	volume = {59},
+	year = {2010}}
+
+@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},
+	month = aug,
+	number = {4},
+	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},
+	url = {http://aip.scitation.org/doi/10.1063/1.449362},
+	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},
+	file = {28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:/home/scemama/Dropbox/Zotero/storage/4L9PPHEJ/28a1e2d5fd9eba4d0cba5227b6acd8463ff941ffaa24949d1437dfca2bc8f3c7.pdf:application/pdf;540080105_ftp.pdf:/home/scemama/Dropbox/Zotero/storage/MZIFQQ9W/540080105_ftp.pdf:application/pdf},
+	journal = {J. Comput. Chem.},
+	number = {1},
+	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.},
+	month = {Mar},
+	number = {4-6},
+	pages = {341--345},
+	publisher = {Elsevier BV},
+	title = {Photoelectron spectra of FeS− explained by a CASPT2 ab initio study},
+	url = {http://dx.doi.org/10.1016/j.cplett.2007.01.073},
+	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},
+	month = may,
+	number = {19},
+	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_2008b,
+	author = {Cohen, Aron J. and {Mori-S\'anchez}, Paula and Yang, Weitao},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2021-01-17 14:51:23 +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},
+	month = mar,
+	number = {11},
+	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},
+	month = sep,
+	number = {12},
+	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},
+	month = apr,
+	number = {4},
+	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},
+	month = jan,
+	number = {1},
+	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},
+	month = apr,
+	number = {4},
+	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.},
+	month = {Oct},
+	number = {10},
+	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},
+	url = {http://dx.doi.org/10.1021/ar5002507},
+	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},
+	month = nov,
+	number = {11},
+	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.},
+	month = apr,
+	number = {1},
+	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},
+	number = {27},
+	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},
+	month = jan,
+	number = {3},
+	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},
+	month = jul,
+	number = {7},
+	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.},
+	month = {Jan},
+	number = {2},
+	pages = {021101},
+	publisher = {AIP Publishing},
+	title = {Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls},
+	url = {http://dx.doi.org/10.1063/1.1846654},
+	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.},
+	month = {Jun},
+	number = {6},
+	pages = {2583--2597},
+	publisher = {American Chemical Society (ACS)},
+	title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
+	url = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
+	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},
+	number = {6},
+	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},
+	url = {http://dx.doi.org/10.1002/qua.10745},
+	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.},
+	number = {3},
+	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},
+	url = {http://dx.doi.org/10.1002/qua.10683},
+	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},
+	number = {4},
+	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},
+	url = {http://dx.doi.org/10.1002/qua.20186},
+	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},
+	month = aug,
+	number = {6},
+	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},
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+	abstract = {The energy and density of situations with strong non-dynamic correlation are formulated as weighted sums {\v Z}ensembles. of energies and densities of symmetry-adapted reference KS determinants. A computational scheme termed the spin-restricted ensemble-referenced Kohn\textendash{}Sham {\v Z}REKS. method is devised for these cases. An optimal set of orthonormal one-electron orbitals and their optimal occupation numbers are obtained from minimization of the ground state energy with respect to the density. The REKS method is applied to several model problems, rotation in C2 H 4, dissociation of H 2, and the singlet-triplet energy gaps in substituted trimethylene diradicals. q 1999 Elsevier Science B.V. All rights reserved.},
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+	file = {/Users/loos/Zotero/storage/URSNLFXD/Filatov and Shaik - 1999 - A spin-restricted ensemble-referenced Kohn--Sham me.pdf},
+	issn = {00092614},
+	journal = {Chem. Phys. Lett.},
+	language = {en},
+	month = may,
+	number = {5-6},
+	pages = {429-437},
+	title = {A Spin-Restricted Ensemble-Referenced {{Kohn}}\textendash{{Sham}} Method and Its Application to Diradicaloid Situations},
+	volume = {304},
+	year = {1999},
+	bdsk-url-1 = {https://doi.org/10.1016/S0009-2614(99)00336-X}}
+
+@article{Filatov_2015,
+	author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.4919773},
+	file = {/Users/loos/Zotero/storage/PC4HY8T5/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = may,
+	number = {18},
+	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}}
+
+@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,
+	author = {Filatov, Michael},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	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},
+	month = jan,
+	number = {1},
+	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,
+	author = {Filatov, Michael},
+	date-added = {2020-01-01 21:36:51 +0100},
+	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 = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
+	language = {en},
+	month = jan,
+	number = {1},
+	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,
+	author = {Filatov, Michael and {Huix-Rotllant}, Miquel and Burghardt, Irene},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.4919773},
+	file = {/Users/loos/Zotero/storage/HEEF3N7Y/Filatov et al. - 2015 - Ensemble density functional theory method correctl.pdf},
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+	issn = {0163-1829, 1095-3795},
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+	month = aug,
+	number = {7},
+	pages = {4558-4570},
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+	journal = {Mol. Phys.},
+	language = {en},
+	month = jun,
+	number = {12},
+	pages = {1684-1701},
+	shorttitle = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States},
+	title = {Generalised Adiabatic Connection in Ensemble Density-Functional Theory for Excited States: Example of the {{H}} {\textsubscript{2}} Molecule},
+	volume = {112},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1080/00268976.2013.858191}}
+
+@article{Fridh_1972,
+	author = {Fridh, C. and \AA{}sbrink, L. and Jonsson, B.\"o. and Lindholm, E.},
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+	author = {Fukuto, Jon M. and Switzer, Christopher H. and Miranda, Katrina M. and Wink, David A.},
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+	issn = {0362-1642, 1545-4304},
+	journal = {Annu. Rev. Pharmacol. Toxicol.},
+	language = {en},
+	month = feb,
+	number = {1},
+	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},
+	month = nov,
+	number = {23},
+	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},
+	month = oct,
+	number = {13},
+	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},
+	month = jul,
+	number = {3},
+	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.},
+	month = {Apr},
+	number = {15},
+	pages = {154107},
+	publisher = {AIP Publishing},
+	title = {Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster},
+	url = {http://dx.doi.org/10.1063/1.4980034},
+	volume = {146},
+	year = {2017},
+	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4980034}}
+
+@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},
+	month = jul,
+	number = {4},
+	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},
+	month = aug,
+	number = {8},
+	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},
+	month = aug,
+	number = {8},
+	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.},
+	month = jan,
+	number = {3},
+	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{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.},
+	month = {Sep},
+	number = {9},
+	pages = {879--885},
+	publisher = {Canadian Science Publishing},
+	title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
+	url = {http://dx.doi.org/10.1139/cjc-2013-0017},
+	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.},
+	month = {Jan},
+	number = {4},
+	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},
+	url = {http://dx.doi.org/10.1063/1.4905528},
+	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.},
+	month = {Feb},
+	number = {6},
+	pages = {064101},
+	publisher = {AIP Publishing},
+	title = {A simple approach to the state-specific MR-CC using the intermediate Hamiltonian formalism},
+	url = {http://dx.doi.org/10.1063/1.4940781},
+	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.},
+	month = {Jun},
+	number = {22},
+	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},
+	url = {http://dx.doi.org/10.1063/1.4984616},
+	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.},
+	month = {Sep},
+	pages = {134--140},
+	publisher = {Elsevier BV},
+	title = {Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects},
+	url = {http://dx.doi.org/10.1016/j.comptc.2017.03.001},
+	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},
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+	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.},
+	number = {3},
+	pages = {480--483},
+	title = {Conformational Changes Accompanying Electronic Excitation of CD$_3$NO},
+	url = {http://www.sciencedirect.com/science/article/pii/0009261479802766},
+	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},
+	month = oct,
+	number = {16},
+	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},
+	month = jun,
+	number = {24},
+	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},
+	month = jan,
+	number = {1},
+	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},
+	month = nov,
+	number = {5},
+	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},
+	month = dec,
+	number = {24},
+	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_2018,
+	author = {Gould, Tim and Kronik, Leeor and Pittalis, Stefano},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	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},
+	month = may,
+	number = {17},
+	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},
+	month = nov,
+	number = {11},
+	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},
+	month = jan,
+	number = {1},
+	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},
+	month = oct,
+	number = {10},
+	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},
+	month = aug,
+	number = {8},
+	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},
+	month = apr,
+	number = {8},
+	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},
+	month = apr,
+	number = {8},
+	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},
+	month = apr,
+	number = {8},
+	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},
+	month = dec,
+	number = {12},
+	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},
+	month = jan,
+	number = {3},
+	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.},
+	month = {Jul},
+	number = {4},
+	pages = {1434--1440},
+	publisher = {AIP Publishing},
+	title = {Benchmark quantum Monte Carlo calculations},
+	url = {http://dx.doi.org/10.1063/1.1487829},
+	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},
+	month = dec,
+	number = {12},
+	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},
+	month = dec,
+	number = {12},
+	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},
+	month = apr,
+	number = {4},
+	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.},
+	number = {1},
+	pages = {26--32},
+	title = {An Application of the Equation-Of-Motion Coupled Cluster Method to the Excited States of Formaldehyde, Acetaldehyde, and Acetone},
+	url = {http://www.sciencedirect.com/science/article/pii/0009261495006087},
+	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},
+	month = may,
+	number = {2},
+	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.},
+	number = {17},
+	pages = {4293--4312},
+	title = {Excited States of Carbonyl Compounds. 1. Formaldehyde and Acetaldehyde},
+	url = {http://dx.doi.org/10.1021/j100119a010},
+	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},
+	month = {Aug},
+	number = {32},
+	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},
+	url = {http://dx.doi.org/10.1021/acs.jpca.7b05798},
+	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},
+	month = apr,
+	number = {14},
+	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.},
+	month = {jul},
+	number = {2},
+	pages = {1130--1136},
+	publisher = {{AIP} Publishing},
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+	title = {Reinterpretation of the Main Absorption Band of 1,3-butadiene},
+	volume = {89},
+	year = {1988},
+	bdsk-url-1 = {https://doi.org/10.1063/1.455177}}
+
+@article{McDonald_1933,
+	author = {J. K. L. McDonald},
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+	date-modified = {2020-01-01 21:36:52 +0100},
+	journal = {Phys. Rev.},
+	pages = {830},
+	volume = {43},
+	year = {1933}}
+
+@article{Melton_2016,
+	author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mit\'a\v{s}, Lubos},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1103/physreva.93.042502},
+	issn = {2469-9934},
+	journal = {Phys. Rev. A},
+	month = {Apr},
+	number = {4},
+	publisher = {American Physical Society (APS)},
+	title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
+	url = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
+	volume = {93},
+	year = {2016},
+	bdsk-url-1 = {http://dx.doi.org/10.1103/PhysRevA.93.042502},
+	bdsk-url-2 = {http://dx.doi.org/10.1103/physreva.93.042502}}
+
+@article{Merchan_1995,
+	author = {Merch\'an, Manuela and Roos, Bj\"orn O.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1007/BF01125948},
+	issn = {0040-5744, 1432-2234},
+	journal = {Theor. Chem. Acc.},
+	language = {en},
+	month = oct,
+	number = {4},
+	pages = {227-239},
+	title = {A Theoretical Determination of the Electronic Spectrum of Formaldehyde},
+	volume = {92},
+	year = {1995},
+	bdsk-url-1 = {https://doi.org/10.1007/BF01125948}}
+
+@article{Meyer_2009,
+	author = {J. S. Meyer and K. A. Matveev},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1088/0953-8984/21/2/023203},
+	journal = {J. Phys.: Condens. Matter},
+	pages = {023203},
+	title = {Wigner crystal physics in quantum wires},
+	volume = {21},
+	year = {2009},
+	bdsk-url-1 = {https://doi.org/10.1088/0953-8984/21/2/023203}}
+
+@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},
+	month = nov,
+	number = {46},
+	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},
+	month = nov,
+	number = {46},
+	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.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/j.ccr.2004.08.010},
+	issn = {00108545},
+	journal = {Coord. Chem. Rev.},
+	language = {en},
+	month = feb,
+	number = {3-4},
+	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},
+	month = sep,
+	number = {12},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.460849},
+	journal = {J. Chem. Phys.},
+	month = {sep},
+	number = {5},
+	pages = {3467--3475},
+	publisher = {{AIP} Publishing},
+	title = {Nonlocal pseudopotentials and diffusion Monte Carlo},
+	url = {https://doi.org/10.1063%2F1.460849},
+	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},
+	issue = {6},
+	journal = {Phys. Rev. A},
+	month = {Jun},
+	numpages = {0},
+	pages = {4411--4414},
+	publisher = {American Physical Society},
+	title = {Quantum Monte Carlo calculation of the Fe atom},
+	url = {https://link.aps.org/doi/10.1103/PhysRevA.49.4411},
+	volume = {49},
+	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},
+	month = jun,
+	number = {24},
+	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{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},
+	month = apr,
+	number = {14},
+	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},
+	month = feb,
+	number = {6},
+	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},
+	month = apr,
+	number = {4},
+	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},
+	number = {28},
+	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},
+	month = sep,
+	number = {17},
+	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},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = dec,
+	number = {12},
+	pages = {6502-6511},
+	title = {Electronic Spectroscopy of {\emph{S-trans}} 1,3-butadiene by Electron Impact},
+	volume = {59},
+	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},
+	issn = {1432-2234},
+	journal = {Theor. Chem. Acc.},
+	month = {Oct},
+	number = {5},
+	pages = {369--378},
+	title = {Simultaneous Calculation of Rydberg and Valence Excited States of Formaldehyde},
+	url = {https://doi.org/10.1007/s002140100286},
+	volume = {106},
+	year = {2001},
+	bdsk-url-1 = {https://doi.org/10.1007/s002140100286}}
+
+@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},
+	number = {3},
+	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},
+	month = jun,
+	number = {12},
+	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},
+	month = apr,
+	number = {13},
+	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},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	month = {May},
+	number = {4-6},
+	pages = {372--378},
+	publisher = {Elsevier BV},
+	title = {MCSCF reference quasidegenerate perturbation theory with Epstein---Nesbet partitioning},
+	url = {http://dx.doi.org/10.1016/0009-2614(93)89016-B},
+	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},
+	journal = {J. Chem. Phys.},
+	month = {Nov},
+	number = {10},
+	pages = {7983--7992},
+	publisher = {AIP Publishing},
+	title = {Quasidegenerate perturbation theory with multiconfigurational self‐consistent‐field reference functions},
+	url = {http://dx.doi.org/10.1063/1.465674},
+	volume = {99},
+	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},
+	number = {2},
+	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},
+	journal = {J. Chem. Phys.},
+	month = {Jan},
+	number = {3},
+	pages = {034111},
+	publisher = {AIP Publishing},
+	title = {Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules},
+	url = {http://dx.doi.org/10.1063/1.3288054},
+	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,
+	address = {New York},
+	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},
+	journal = {J. Chem. Phys.},
+	number = {12},
+	pages = {7041--7050},
+	title = {The Full CCSDT Model for Molecular Electronic Structure},
+	url = {https://doi.org/10.1063/1.452353},
+	volume = {86},
+	year = {1987},
+	bdsk-url-1 = {https://doi.org/10.1063/1.452353}}
+
+@article{Nooijen_1999,
+	author = {Nooijen, Marcel},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/S1386-1425(98)00261-3},
+	issn = {13861425},
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+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.4955109},
+	issn = {1089-7690},
+	journal = {J. Chem. Phys.},
+	month = {Jul},
+	number = {4},
+	pages = {044112},
+	publisher = {AIP Publishing},
+	title = {A deterministic alternative to the full configuration interaction quantum Monte Carlo method},
+	url = {http://dx.doi.org/10.1063/1.4955109},
+	volume = {145},
+	year = {2016},
+	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4955109}}
+
+@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},
+	month = dec,
+	number = {12},
+	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{UlrichBook,
+	address = {New York},
+	author = {Ullrich, C.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-12-09 21:41:58 +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.},
+	month = {Apr},
+	number = {15},
+	pages = {150201},
+	publisher = {American Physical Society (APS)},
+	title = {Energy and Variance Optimization of Many-Body Wave Functions},
+	url = {http://dx.doi.org/10.1103/PhysRevLett.94.150201},
+	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.},
+	month = {Mar},
+	number = {11},
+	pages = {110201},
+	publisher = {American Physical Society (APS)},
+	title = {Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions},
+	url = {http://dx.doi.org/10.1103/PhysRevLett.98.110201},
+	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},
+	month = nov,
+	number = {9},
+	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},
+	month = oct,
+	number = {22},
+	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},
+	month = apr,
+	number = {18},
+	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},
+	month = aug,
+	number = {8},
+	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},
+	month = dec,
+	number = {23},
+	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},
+	month = jun,
+	number = {6},
+	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_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},
+	month = dec,
+	number = {21},
+	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},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1021/acs.jpclett.8b01054},
+	file = {/Users/loos/Zotero/storage/7FQTH2WL/Vuckovic et al. - 2018 - Restoring Size Consistency of Approximate Function.pdf},
+	issn = {1948-7185},
+	journal = {J. Phys. Chem. Lett.},
+	language = {en},
+	month = jun,
+	number = {11},
+	pages = {3137-3142},
+	title = {Restoring {{Size Consistency}} of {{Approximate Functionals Constructed}} from the {{Adiabatic Connection}}},
+	volume = {9},
+	year = {2018},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jpclett.8b01054}}
+
+@article{Wagner_2003,
+	author = {Wagner, Lucas and Mit\'a\v{s}, Lubos},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/s0009-2614(03)00128-3},
+	issn = {0009-2614},
+	journal = {Chem. Phys. Lett.},
+	month = {Mar},
+	number = {3-4},
+	pages = {412--417},
+	publisher = {Elsevier BV},
+	title = {A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules},
+	url = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
+	volume = {370},
+	year = {2003},
+	bdsk-url-1 = {http://dx.doi.org/10.1016/S0009-2614(03)00128-3},
+	bdsk-url-2 = {http://dx.doi.org/10.1016/s0009-2614(03)00128-3}}
+
+@article{Wagner_2007,
+	author = {Wagner, Lucas K. and Mit\'a\v{s}, Lubos},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.2428294},
+	issn = {1089-7690},
+	journal = {J. Chem. Phys.},
+	month = {Jan},
+	number = {3},
+	pages = {034105},
+	publisher = {AIP Publishing},
+	title = {Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo},
+	url = {http://dx.doi.org/10.1063/1.2428294},
+	volume = {126},
+	year = {2007},
+	bdsk-url-1 = {http://dx.doi.org/10.1063/1.2428294}}
+
+@article{Wagner_2013,
+	author = {Wagner, Lucas K.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1002/qua.24526},
+	issn = {0020-7608},
+	journal = {Int. J. Quantum Chem.},
+	month = {Aug},
+	number = {2},
+	pages = {94--101},
+	publisher = {Wiley-Blackwell},
+	title = {Quantum Monte Carlo forAb Initiocalculations of energy-relevant materials},
+	url = {http://dx.doi.org/10.1002/qua.24526},
+	volume = {114},
+	year = {2013},
+	bdsk-url-1 = {http://dx.doi.org/10.1002/qua.24526}}
+
+@article{Wang_2004,
+	author = {Wang, Fan and Ziegler, Tom},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.1821494},
+	issn = {00219606},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	number = {24},
+	pages = {12191},
+	title = {Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential},
+	volume = {121},
+	year = {2004},
+	bdsk-url-1 = {https://doi.org/10.1063/1.1821494}}
+
+@article{Wang_2006,
+	author = {Wang, Fan and Ziegler, Tom},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1002/qua.21050},
+	issn = {0020-7608, 1097-461X},
+	journal = {Int. J. Quantum Chem.},
+	language = {en},
+	number = {12},
+	pages = {2545-2550},
+	title = {Use of Noncollinear Exchange-Correlation Potentials in Multiplet Resolutions by Time-Dependent Density Functional Theory},
+	volume = {106},
+	year = {2006},
+	bdsk-url-1 = {https://doi.org/10.1002/qua.21050}}
+
+@article{Wang_2011,
+	author = {Wang, Li and Huang, Dao-ling and Zhen, Jun-feng and Zhang, Qun and Chen, Yang},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1088/1674-0068/24/01/1-3},
+	issn = {2327-2244},
+	journal = {Chin. J. Chem. Phys.},
+	month = {Feb},
+	number = {1},
+	pages = {1--3},
+	publisher = {AIP Publishing},
+	title = {Experimental Determination of the Vibrational Constants of FeS(X5Δ) by Dispersed Fluorescence Spectroscopy},
+	url = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3},
+	volume = {24},
+	year = {2011},
+	bdsk-url-1 = {http://dx.doi.org/10.1088/1674-0068/24/01/1-3}}
+
+@article{Wanko_2005,
+	author = {Wanko, M. and Hoffmann, M. and Strodel, P. and Koslowski, A. and Thiel, W. and Neese, F. and Frauenheim, T. and Elstner, M.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1021/jp0463060},
+	issn = {1520-6106, 1520-5207},
+	journal = {J. Phys. Chem. B},
+	language = {en},
+	month = mar,
+	number = {8},
+	pages = {3606-3615},
+	shorttitle = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}},
+	title = {Calculating {{Absorption Shifts}} for {{Retinal Proteins}}: {{Computational Challenges}}},
+	volume = {109},
+	year = {2005},
+	bdsk-url-1 = {https://doi.org/10.1021/jp0463060}}
+
+@article{Watson_2012,
+	author = {Watson, Mark A. and Chan, Garnet Kin-Lic},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1021/ct300591z},
+	journal = {J. Chem. Theory Comput.},
+	number = {11},
+	pages = {4013--4018},
+	title = {Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment},
+	volume = {8},
+	year = {2012},
+	bdsk-url-1 = {http://dx.doi.org/10.1021/ct300591z}}
+
+@article{Watts_1996,
+	author = {Watts, John D. and Gwaltney, Steven R. and Bartlett, Rodney J.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.471988},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = oct,
+	number = {16},
+	pages = {6979-6988},
+	title = {Coupled-cluster Calculations of the Excitation Energies of Ethylene, Butadiene, and Cyclopentadiene},
+	volume = {105},
+	year = {1996},
+	bdsk-url-1 = {https://doi.org/10.1063/1.471988}}
+
+@article{Weber_1999,
+	author = {Weber, Peter and Reimers, Jeffrey R.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1021/jp991403s},
+	issn = {1089-5639, 1520-5215},
+	journal = {J. Phys. Chem. A},
+	language = {en},
+	month = dec,
+	number = {48},
+	pages = {9821-9829},
+	title = {Ab {{Initio}} and {{Density Functional Calculations}} of the {{Energies}} of the {{Singlet}} and {{Triplet Valence Excited States}} of {{Pyrazine}}},
+	volume = {103},
+	year = {1999},
+	bdsk-url-1 = {https://doi.org/10.1021/jp991403s}}
+
+@article{Whitten_1969,
+	author = {Whitten, J. L. and Hackmeyer, Melvyn},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1063/1.1671985},
+	issn = {1089-7690},
+	journal = {J. Chem. Phys.},
+	month = {Dec},
+	number = {12},
+	pages = {5584--5596},
+	publisher = {AIP Publishing},
+	title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
+	url = {http://dx.doi.org/10.1063/1.1671985},
+	volume = {51},
+	year = {1969},
+	bdsk-url-1 = {http://dx.doi.org/10.1063/1.1671985}}
+
+@article{Wiberg_1998,
+	author = {Wiberg, K. B. and Stratmann, R. E. and Frisch, M. J.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	journal = {Chem. Phys. Lett.},
+	pages = {60--64},
+	title = {A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone},
+	volume = 297,
+	year = 1998}
+
+@article{Wiberg_2002,
+	author = {Wiberg, K. B. and de Oliveria, A. E. and Trucks, G.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	journal = {J. Phys. Chem. A},
+	pages = {4192--4199},
+	title = {A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets},
+	volume = {106},
+	year = 2002}
+
+@article{Williams_1975,
+	author = {Williams, G.R.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/0009-2614(75)80039-X},
+	issn = {00092614},
+	journal = {Chem. Phys. Lett.},
+	language = {en},
+	month = feb,
+	number = {3},
+	pages = {495-497},
+	title = {A Theoretical Study of the Excited States of the Nitroxyl Radical ({{HNO}}) via the Equations of Motion Method},
+	volume = {30},
+	year = {1975},
+	bdsk-url-1 = {https://doi.org/10.1016/0009-2614(75)80039-X}}
+
+@article{Williamson_2002,
+	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},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1103/PhysRevLett.89.196803},
+	file = {/Users/loos/Zotero/storage/7PV4DECC/Williamson et al. - 2002 - Quantum Monte Carlo Calculations of Nanostructure .pdf},
+	issn = {0031-9007, 1079-7114},
+	journal = {Phys. Rev. Lett.},
+	language = {en},
+	month = oct,
+	number = {19},
+	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},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1103/PhysRevLett.89.196803},
+	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},
+	month = oct,
+	number = {19},
+	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},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1002/jcc.10311},
+	issn = {0192-8651, 1096-987X},
+	journal = {J. Comput. Chem.},
+	language = {en},
+	month = sep,
+	number = {12},
+	pages = {1390-1400},
+	title = {Multireference Perturbation Theory with Optimized Partitioning. {{II}}. {{Applications}} to Molecular Systems},
+	volume = {24},
+	year = {2003},
+	bdsk-url-1 = {https://doi.org/10.1002/jcc.10311}}
+
+@article{Woodcock_2002,
+	author = {Woodcock, H. Lee and Schaefer, Henry F. and Schreiner, Peter R.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1021/jp0212895},
+	file = {/Users/loos/Zotero/storage/T47SGG9V/Woodcock et al. - 2002 - Problematic Energy Differences between Cumulenes a.pdf},
+	issn = {1089-5639, 1520-5215},
+	journal = {J. Phys. Chem. A},
+	language = {en},
+	month = dec,
+	number = {49},
+	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},
+	bdsk-url-1 = {https://doi.org/10.1021/jp0212895}}
+
+@article{Wouters_2014,
+	author = {Wouters, Sebastian and Poelmans, Ward and Ayers, Paul W. and Van Neck, Dimitri},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/j.cpc.2014.01.019},
+	issn = {00104655},
+	journal = {Computer Physics Communications},
+	language = {en},
+	month = jun,
+	number = {6},
+	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},
+	volume = {185},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1016/j.cpc.2014.01.019}}
+
+@article{Wu_2007,
+	author = {Wu, Z. J. and Wang, M. Y. and Su, Z. M.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1002/jcc.20603},
+	issn = {1096-987X},
+	journal = {J. Comput. Chem.},
+	month = {Feb},
+	number = {3},
+	pages = {703--714},
+	publisher = {Wiley-Blackwell},
+	title = {Electronic structures and chemical bonding in diatomic ScX to ZnX (X = S, Se, Te)},
+	url = {http://dx.doi.org/10.1002/jcc.20603},
+	volume = {28},
+	year = {2007},
+	bdsk-url-1 = {http://dx.doi.org/10.1002/jcc.20603}}
+
+@article{Xiao_2016,
+	author = {Xiao, Suo and Li, Xiaopeng and Sun, Weiwei and Guan, Baoqin and Wang, Yong},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/j.cej.2016.05.068},
+	issn = {1385-8947},
+	journal = {Chem. Eng. J.},
+	month = {Dec},
+	pages = {251--259},
+	publisher = {Elsevier BV},
+	title = {General and facile synthesis of metal sulfide nanostructures: In situ microwave synthesis and application as binder-free cathode for Li-ion batteries},
+	url = {http://dx.doi.org/10.1016/j.cej.2016.05.068},
+	volume = {306},
+	year = {2016},
+	bdsk-url-1 = {http://dx.doi.org/10.1016/j.cej.2016.05.068}}
+
+@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},
+	doi = {10.1021/jz301935x},
+	file = {/Users/loos/Zotero/storage/W3NS8BIA/Xu et al. - 2013 - Combined Self-Consistent-Field and Spin-Flip Tamm--.pdf},
+	issn = {1948-7185},
+	journal = {J. Phys. Chem. Lett.},
+	language = {en},
+	month = jan,
+	number = {2},
+	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,
+	author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1016/j.cplett.2004.06.011},
+	issn = {00092614},
+	journal = {Chem. Phys. Lett.},
+	language = {en},
+	month = jul,
+	number = {1-3},
+	pages = {51-57},
+	title = {A New Hybrid Exchange\textendash{}Correlation Functional Using the {{Coulomb}}-Attenuating Method ({{CAM}}-{{B3LYP}})},
+	volume = {393},
+	year = {2004},
+	bdsk-url-1 = {https://doi.org/10.1016/j.cplett.2004.06.011}}
+
+@article{Yang_2013a,
+	author = {Yang, Weitao and {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 = {10.1063/1.4817183},
+	file = {/Users/loos/Zotero/storage/FXN44KXZ/Yang et al. - 2013 - Extension of many-body theory and approximate dens.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = sep,
+	number = {10},
+	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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+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1103/PhysRevA.90.042501},
+	file = {/Users/loos/Zotero/storage/432NXITC/Yang et al. - 2014 - Exact and approximate Kohn-Sham potentials in ense.pdf},
+	issn = {1050-2947, 1094-1622},
+	journal = {Phys. Rev. A},
+	language = {en},
+	month = oct,
+	number = {4},
+	pages = {042501},
+	title = {Exact and Approximate {{Kohn}}-{{Sham}} Potentials in Ensemble Density-Functional Theory},
+	volume = {90},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevA.90.042501}}
+
+@article{Yang_2017,
+	author = {Yang, Zeng-Hui and {Pribram-Jones}, Aurora and Burke, Kieron and Ullrich, Carsten A.},
+	date-added = {2020-01-01 21:36:51 +0100},
+	date-modified = {2020-01-01 21:36:52 +0100},
+	doi = {10.1103/PhysRevLett.119.033003},
+	file = {/Users/loos/Zotero/storage/6UU7W786/Yang et al. - 2017 - Direct Extraction of Excitation Energies from Ense.pdf},
+	issn = {0031-9007, 1079-7114},
+	journal = {Phys. Rev. Lett.},
+	language = {en},
+	month = jul,
+	number = {3},
+	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}}
+
+@article{Zhang_1996,
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+	pages = {3413--3419},
+	publisher = {AIP Publishing},
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+	doi = {10.1103/PhysRevA.84.032513},
+	file = {/Users/loos/Zotero/storage/27Q3DAWX/30.pdf},
+	issn = {1050-2947, 1094-1622},
+	journal = {Phys. Rev. A},
+	language = {en},
+	month = sep,
+	number = {3},
+	title = {Correlation Energy of Anisotropic Quantum Dots},
+	volume = {84},
+	year = {2011},
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+@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},
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+	issn = {1549-9618, 1549-9626},
+	journal = {J. Chem. Theory Comput.},
+	language = {en},
+	month = aug,
+	number = {8},
+	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}}
+
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+	author = {Zhou, Xiaojun and Wang, Fan},
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+	issn = {1096-987X},
+	journal = {J. Comput. Chem.},
+	keywords = {FN-DMC ⋅ barrier heights ⋅ H-transfer reactions ⋅ CCSD(T) ⋅ density functional theory},
+	number = {11},
+	pages = {798--806},
+	title = {Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method},
+	url = {http://dx.doi.org/10.1002/jcc.24750},
+	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},
+	doi = {10.1063/1.3220671},
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+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = sep,
+	number = {12},
+	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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+	issn = {0002-7863, 1520-5126},
+	journal = {J. Am. Chem. Soc.},
+	language = {en},
+	month = dec,
+	number = {49},
+	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},
+	bdsk-url-1 = {https://doi.org/10.1021/ja208431r}}
+
+@article{Zimmerman_2013,
+	author = {Zimmerman, Paul M. and Musgrave, Charles B. and {Head-Gordon}, Martin},
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+	journal = {Acc. Chem. Res.},
+	language = {en},
+	month = jun,
+	number = {6},
+	pages = {1339-1347},
+	title = {A {{Correlated Electron View}} of {{Singlet Fission}}},
+	volume = {46},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1021/ar3001734}}
+
+@article{Zimmerman_2017,
+	author = {Zimmerman, Paul M.},
+	date-added = {2020-01-01 21:36:51 +0100},
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+	journal = {J. Chem. Phys.},
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+	pages = {104102},
+	publisher = {AIP Publishing},
+	title = {Incremental full configuration interaction},
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+	volume = {146},
+	year = {2017},
+	bdsk-url-1 = {http://dx.doi.org/10.1063/1.4977727}}
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+@article{Zulfikri_2016,
+	author = {Zulfikri, Habiburrahman and Amovilli, Claudio and Filippi, Claudia},
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+	issn = {1549-9618, 1549-9626},
+	journal = {J. Chem. Theory Comput.},
+	language = {en},
+	month = mar,
+	number = {3},
+	pages = {1157-1168},
+	title = {Multiple-{{Resonance Local Wave Functions}} for {{Accurate Excited States}} in {{Quantum Monte Carlo}}},
+	volume = {12},
+	year = {2016},
+	bdsk-url-1 = {https://doi.org/10.1021/acs.jctc.5b01077}}
+
+@article{Tozer_1998,
+	author = {Tozer, David J. and Handy, Nicholas C.},
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+	date-modified = {2020-01-01 21:36:39 +0100},
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+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = dec,
+	number = {23},
+	pages = {10180-10189},
+	shorttitle = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues},
+	title = {Improving Virtual {{Kohn}}\textendash{{Sham}} Orbitals and Eigenvalues: {{Application}} to Excitation Energies and Static Polarizabilities},
+	volume = {109},
+	year = {1998},
+	bdsk-url-1 = {https://doi.org/10.1063/1.477711}}
+
+@article{Tozer_1999,
+	author = {Tozer, David J. and Amos, Roger D. and Handy, Nicholas C. and Roos, Bjorn O. and {Serrano-Andres}, Luis},
+	date-added = {2020-01-01 21:36:39 +0100},
+	date-modified = {2020-01-01 21:36:39 +0100},
+	doi = {10.1080/00268979909482888},
+	issn = {0026-8976, 1362-3028},
+	journal = {Mol. Phys.},
+	language = {en},
+	month = oct,
+	number = {7},
+	pages = {859-868},
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+	volume = {97},
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+
+@article{Tozer_2000,
+	author = {Tozer, David J. and Handy, Nicholas C.},
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+	title = {On the Determination of Excitation Energies Using Density Functional Theory},
+	volume = {2},
+	year = {2000},
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+@article{Tozer_2003,
+	author = {Tozer, David J.},
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+	language = {en},
+	month = dec,
+	number = {24},
+	pages = {12697-12699},
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+	volume = {119},
+	year = {2003},
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+
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+	author = {Levine, Benjamin G. and Ko, Chaehyuk and Quenneville, Jason and Martinez, Todd J.},
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+	bdsk-url-1 = {https://doi.org/10.1080/00268970500417762}}
+
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+	month = jun,
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+	author = {Rusakov, Alexander A. and Zgid, Dominika},
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+
+@book{Stefanucci_2013,
+	abstract = {"The Green's function method is one of the most powerful and versatile formalisms in physics, and its nonequilibrium version has proved invaluable in many research fields. This book provides a unique, self-contained introduction to nonequilibrium many-body theory. Starting with basic quantum mechanics, the authors introduce the equilibrium and nonequilibrium Green's function formalisms within a unified framework called the contour formalism. The physical content of the contour Green's functions and the diagrammatic expansions are explained with a focus on the time-dependent aspect. Every result is derived step-by-step, critically discussed and then applied to different physical systems, ranging from molecules and nanostructures to metals and insulators. With an abundance of illustrative examples, this accessible book is ideal for graduate students and researchers who are interested in excited state properties of matter and nonequilibrium physics"--},
+	address = {Cambridge},
+	author = {Stefanucci, Gianluca and van Leeuwen, Robert},
+	date-added = {2018-03-06 19:42:15 +0000},
+	date-modified = {2018-03-06 19:42:15 +0000},
+	isbn = {978-0-521-76617-3},
+	keywords = {Many-body problem,Quantum theory,Green's functions,Mathematics,SCIENCE / Physics},
+	lccn = {QC174.17.G68 S74 2013},
+	publisher = {{Cambridge University Press}},
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+	author = {Stan, A and Dahlen, N. E and van Leeuwen, R.},
+	doi = {10.1209/epl/i2006-10266-6},
+	file = {/Users/loos/Zotero/storage/A2TAP2VH/Stan_2006.pdf},
+	issn = {0295-5075, 1286-4854},
+	journal = {Europhys. Lett. EPL},
+	month = oct,
+	number = {2},
+	pages = {298--304},
+	title = {Fully Self-Consistent {{{\emph{GW}}}} Calculations for Atoms and Molecules},
+	volume = {76},
+	year = {2006},
+	bdsk-url-1 = {https://dx.doi.org/10.1209/epl/i2006-10266-6}}
+
+@article{Ren_2015,
+	author = {Ren, Xinguo and Marom, Noa and Caruso, Fabio and Scheffler, Matthias and Rinke, Patrick},
+	date-modified = {2018-04-14 07:32:07 +0000},
+	doi = {10.1103/PhysRevB.92.081104},
+	file = {/Users/loos/Zotero/storage/DK4SKK42/Ren_2015.pdf},
+	issn = {1098-0121, 1550-235X},
+	journal = {Phys. Rev. B},
+	language = {en},
+	month = aug,
+	number = {8},
+	pages = {081104},
+	shorttitle = {Beyond the {{G W}} Approximation},
+	title = {Beyond the {{G W}} Approximation: {{A}} Second-Order Screened Exchange Correction},
+	volume = {92},
+	year = {2015},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevB.92.081104}}
+
+@article{Neuhauser_2014,
+	author = {Neuhauser, Daniel and Gao, Yi and Arntsen, Christopher and Karshenas, Cyrus and Rabani, Eran and Baer, Roi},
+	doi = {10.1103/PhysRevLett.113.076402},
+	file = {/Users/loos/Zotero/storage/BQNS7ZC3/Neuhauser_2014.pdf},
+	issn = {0031-9007, 1079-7114},
+	journal = {Phys. Rev. Lett.},
+	language = {en},
+	month = aug,
+	number = {7},
+	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},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.113.076402}}
+
+@article{Neuhauser_2017,
+	author = {Neuhauser, Daniel and Baer, Roi and Zgid, Dominika},
+	doi = {10.1021/acs.jctc.7b00792},
+	file = {/Users/loos/Zotero/storage/JAB74MSA/Neuhauser_2017.pdf},
+	issn = {1549-9618, 1549-9626},
+	journal = {J. Chem. Theory Comput.},
+	language = {en},
+	month = nov,
+	number = {11},
+	pages = {5396--5403},
+	title = {Stochastic {{Self}}-{{Consistent Second}}-{{Order Green}}'s {{Function Method}} for {{Correlation Energies}} of {{Large Electronic Systems}}},
+	volume = {13},
+	year = {2017},
+	bdsk-url-1 = {https://dx.doi.org/10.1021/acs.jctc.7b00792}}
+
+@article{Ortiz_2013,
+	author = {Ortiz, Joseph Vincent},
+	doi = {10.1002/wcms.1116},
+	file = {/Users/loos/Zotero/storage/46YWTF9F/Ortiz_2013.pdf},
+	issn = {17590876},
+	journal = {Wiley Interdiscip. Rev. Comput. Mol. Sci.},
+	language = {en},
+	month = mar,
+	number = {2},
+	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},
+	year = {2013},
+	bdsk-url-1 = {https://dx.doi.org/10.1002/wcms.1116}}
+
+@article{Pavlyukh_2016,
+	author = {Pavlyukh, Y. and Uimonen, A.-M. and Stefanucci, G. and {van Leeuwen}, R.},
+	doi = {10.1103/PhysRevLett.117.206402},
+	file = {/Users/loos/Zotero/storage/CB7B27J4/Pavlyukh_2006.pdf},
+	issn = {0031-9007, 1079-7114},
+	journal = {Phys. Rev. Lett.},
+	language = {en},
+	month = nov,
+	number = {20},
+	title = {Vertex {{Corrections}} for {{Positive}}-{{Definite Spectral Functions}} of {{Simple Metals}}},
+	volume = {117},
+	year = {2016},
+	bdsk-url-1 = {https://dx.doi.org/10.1103/PhysRevLett.117.206402}}
+
+@article{Pavosevic_2017,
+	author = {Pavo{\v s}evi{\'c}, Fabijan and Peng, Chong and Ortiz, J. V. and Valeev, Edward F.},
+	doi = {10.1063/1.5000916},
+	file = {/Users/loos/Zotero/storage/CPREHP25/Pavosevic_2017.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = sep,
+	number = {12},
+	pages = {121101},
+	shorttitle = {Communication},
+	title = {Communication: {{Explicitly}} Correlated Formalism for Second-Order Single-Particle {{Green}}'s Function},
+	volume = {147},
+	year = {2017},
+	bdsk-url-1 = {https://dx.doi.org/10.1063/1.5000916}}
+
+@article{Peng_2013,
+	author = {Peng, Degao and Steinmann, Stephan N. and {van Aggelen}, Helen and Yang, Weitao},
+	doi = {10.1063/1.4820556},
+	file = {/Users/loos/Zotero/storage/2PKBAZ2I/Peng_2013.pdf},
+	issn = {0021-9606, 1089-7690},
+	journal = {J. Chem. Phys.},
+	language = {en},
+	month = sep,
+	number = {10},
+	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}}
+
+@article{Stan_2015,
+	author = {Adrian Stan and Pina Romaniello and Santiago Rigamonti and Lucia Reining and J A Berger},
+	date-modified = {2018-07-05 09:39:07 +0000},
+	doi = {10.1088/1367-2630/17/9/093045},
+	journal = {New J. Phys.},
+	number = {9},
+	pages = {093045},
+	title = {Unphysical and physical solutions in many-body theories: from weak to strong correlation},
+	volume = {17},
+	year = {2015},
+	bdsk-url-1 = {https://doi.org/10.1088/1367-2630/17/9/093045}}
+
+@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},
+	number = {13},
+	pages = {135602},
+	title = {Many-body perturbation theory and non-perturbative approaches: screened interaction as the key ingredient},
+	volume = {30},
+	year = {2018}}
+
+@article{Kozik_2014,
+	author = {Kozik, Evgeny and Ferrero, Michel and Georges, Antoine},
+	doi = {10.1103/PhysRevLett.114.156402},
+	issue = {15},
+	journal = {Phys. Rev. Lett.},
+	month = {Apr},
+	numpages = {5},
+	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.},
+	doi = {10.1103/PhysRevLett.110.246405},
+	issue = {24},
+	journal = {Phys. Rev. Lett.},
+	month = {Jun},
+	numpages = {5},
+	pages = {246405},
+	publisher = {American Physical Society},
+	title = {Divergent Precursors of the Mott-Hubbard Transition at the Two-Particle Level},
+	volume = {110},
+	year = {2013},
+	bdsk-url-1 = {https://doi.org/10.1103/PhysRevLett.110.246405}}
+
+@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},
+	issue = {23},
+	journal = {Phys. Rev. B},
+	month = {Dec},
+	numpages = {25},
+	pages = {235108},
+	publisher = {American Physical Society},
+	title = {Nonperturbative landscape of the Mott-Hubbard transition: Multiple divergence lines around the critical endpoint},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
+	volume = {94},
+	year = {2016},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.94.235108},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.94.235108}}
+
+@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},
+	journal = {J. Phys. A: Math. Theor.},
+	number = {48},
+	pages = {485202},
+	title = {Skeleton series and multivaluedness of the self-energy functional in zero space-time dimensions},
+	url = {http://stacks.iop.org/1751-8121/48/i=48/a=485202},
+	volume = {48},
+	year = {2015},
+	bdsk-url-1 = {http://stacks.iop.org/1751-8121/48/i=48/a=485202}}
+
+@article{Gunnarsson_2017,
+	author = {Gunnarsson, O. and Rohringer, G. and Sch\"afer, T. and Sangiovanni, G. and Toschi, A.},
+	doi = {10.1103/PhysRevLett.119.056402},
+	issue = {5},
+	journal = {Phys. Rev. Lett.},
+	month = {Aug},
+	numpages = {5},
+	pages = {056402},
+	publisher = {American Physical Society},
+	title = {Breakdown of Traditional Many-Body Theories for Correlated Electrons},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402},
+	volume = {119},
+	year = {2017},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.056402},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.119.056402}}
+
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+	issue = {20},
+	journal = {Phys. Rev. Lett.},
+	month = {May},
+	numpages = {0},
+	pages = {4510--4513},
+	publisher = {American Physical Society},
+	title = {Ab Initio Calculation of Excitonic Effects in the Optical Spectra of Semiconductors},
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+
+@article{vanderHorst_1999,
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+	doi = {10.1103/PhysRevLett.83.4413},
+	issue = {21},
+	journal = {Phys. Rev. Lett.},
+	month = {Nov},
+	numpages = {0},
+	pages = {4413--4416},
+	publisher = {American Physical Society},
+	title = {Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.83.4413},
+	volume = {83},
+	year = {1999},
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+
+@article{Tiago_2003,
+	author = {Tiago, Murilo L. and Northrup, John E. and Louie, Steven G.},
+	date-modified = {2020-02-05 20:45:49 +0100},
+	doi = {10.1103/PhysRevB.67.115212},
+	issue = {11},
+	journal = {Phys. Rev. B},
+	month = {Mar},
+	numpages = {6},
+	pages = {115212},
+	publisher = {American Physical Society},
+	title = {Ab Initio Calculation of the Electronic and Optical Properties of Solid Pentacene},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212},
+	volume = {67},
+	year = {2003},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.67.115212},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.67.115212}}
+
+@article{Tiago_2008,
+	author = {Tiago, Murilo L. and Kent,P. R. C. and Hood,Randolph Q. and Reboredo,Fernando A.},
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+	doi = {10.1063/1.2973627},
+	journal = {J. Chem. Phys.},
+	number = {8},
+	pages = {084311},
+	title = {Neutral and charged excitations in carbon fullerenes from first-principles many-body theories},
+	volume = {129},
+	year = {2008},
+	bdsk-url-1 = {https://doi.org/10.1063/1.2973627}}
+
+@article{Sai_2008,
+	author = {Sai, Na and Tiago, Murilo L. and Chelikowsky, James R. and Reboredo, Fernando A.},
+	date-modified = {2020-01-07 22:20:02 +0100},
+	doi = {10.1103/PhysRevB.77.161306},
+	issue = {16},
+	journal = {Phys. Rev. B},
+	month = {Apr},
+	numpages = {4},
+	pages = {161306},
+	publisher = {American Physical Society},
+	title = {Optical spectra and exchange-correlation effects in molecular crystals},
+	volume = {77},
+	year = {2008},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.77.161306},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.77.161306}}
+
+@article{Palumno_2009,
+	author = {Palummo,Maurizia and Hogan,Conor and Sottile,Francesco and Bagal\'{a},Paolo and Rubio,Angel},
+	date-modified = {2020-02-05 20:46:22 +0100},
+	doi = {10.1063/1.3204938},
+	journal = {J. Chem. Phys.},
+	number = {8},
+	pages = {084102},
+	title = {Ab Initio Electronic and Optical Spectra of Free-Base Porphyrins: The Role of Electronic Correlation},
+	volume = {131},
+	year = {2009},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3204938}}
+
+@article{Rocca_2010,
+	author = {Rocca,Dario and Lu,Deyu and Galli,Giulia},
+	date-modified = {2020-02-05 20:46:55 +0100},
+	doi = {10.1063/1.3494540},
+	journal = {J. Chem. Phys.},
+	number = {16},
+	pages = {164109},
+	title = {Ab Initio Calculations of Optical Absorption Spectra: Solution of the Bethe--Salpeter Equation Within Density Matrix Perturbation Theory},
+	volume = {133},
+	year = {2010},
+	bdsk-url-1 = {https://doi.org/10.1063/1.3494540}}
+
+@article{Sharifzadeh_2012,
+	author = {Sharifzadeh, Sahar and Biller, Ariel and Kronik, Leeor and Neaton, Jeffrey B.},
+	date-modified = {2020-02-05 20:47:34 +0100},
+	doi = {10.1103/PhysRevB.85.125307},
+	issue = {12},
+	journal = {Phys. Rev. B},
+	month = {Mar},
+	numpages = {11},
+	pages = {125307},
+	publisher = {American Physical Society},
+	title = {Quasiparticle and Optical Spectroscopy of the Organic Semiconductors Pentacene and PTCDA From First Principles},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307},
+	volume = {85},
+	year = {2012},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.85.125307},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.85.125307}}
+
+@article{Cudazzo_2012,
+	author = {Cudazzo, Pierluigi and Gatti, Matteo and Rubio, Angel},
+	date-modified = {2020-02-05 20:47:56 +0100},
+	doi = {10.1103/PhysRevB.86.195307},
+	issue = {19},
+	journal = {Phys. Rev. B},
+	month = {Nov},
+	numpages = {8},
+	pages = {195307},
+	publisher = {American Physical Society},
+	title = {Excitons in Molecular Crystals From First-Principles Many-Body Perturbation Theory: Picene Versus Pentacene},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.86.195307},
+	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}}
+
+@article{Hirose_2015,
+	author = {Hirose, Daichi and Noguchi, Yoshifumi and Sugino, Osamu},
+	date-modified = {2020-02-05 20:49:27 +0100},
+	doi = {10.1103/PhysRevB.91.205111},
+	issue = {20},
+	journal = {Phys. Rev. B},
+	month = {May},
+	numpages = {8},
+	pages = {205111},
+	publisher = {American Physical Society},
+	title = {All-Electron GW+Bethe-Salpeter Calculations on Small Molecules},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111},
+	volume = {91},
+	year = {2015},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.91.205111},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.91.205111}}
+
+@article{Ziaei_2017,
+	author = {Ziaei, Vafa and Bredow, Thomas},
+	date-modified = {2020-01-07 22:23:38 +0100},
+	doi = {10.1103/PhysRevB.96.195115},
+	issue = {19},
+	journal = {Phys. Rev. B},
+	month = {Nov},
+	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},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.96.195115},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.96.195115}}
+
+@article{Cocchi_2015,
+	author = {Cocchi, Caterina and Draxl, Claudia},
+	date-modified = {2020-02-05 20:49:54 +0100},
+	doi = {10.1103/PhysRevB.92.205105},
+	issue = {20},
+	journal = {Phys. Rev. B},
+	month = {Nov},
+	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},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105},
+	volume = {92},
+	year = {2015},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.92.205105},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.92.205105}}
+
+@article{Abramson_2017,
+	author = {Refaely-Abramson, Sivan and da Jornada, Felipe H. and Louie, Steven G. and Neaton, Jeffrey B.},
+	doi = {10.1103/PhysRevLett.119.267401},
+	issue = {26},
+	journal = {Phys. Rev. Lett.},
+	month = {Dec},
+	numpages = {6},
+	pages = {267401},
+	publisher = {American Physical Society},
+	title = {Origins of Singlet Fission in Solid Pentacene from an ab initio Green's Function Approach},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401},
+	volume = {119},
+	year = {2017},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.119.267401},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.119.267401}}
+
+@article{Lastra_2011,
+	author = {Garcia-Lastra, J. M. and Thygesen, K. S.},
+	date-modified = {2020-02-05 20:51:55 +0100},
+	doi = {10.1103/PhysRevLett.106.187402},
+	issue = {18},
+	journal = {Phys. Rev. Lett.},
+	month = {May},
+	numpages = {4},
+	pages = {187402},
+	publisher = {American Physical Society},
+	title = {Renormalization of Optical Excitations in Molecules Near a Metal Surface},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402},
+	volume = {106},
+	year = {2011},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.106.187402},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.106.187402}}
+
+@article{Baumeier_2012b,
+	author = {Baumeier, Bj\"{o}rn and Andrienko, Denis and Ma, Yuchen and Rohlfing, Michael},
+	date-modified = {2020-05-20 22:02:44 +0200},
+	doi = {10.1021/ct2008999},
+	journal = {J. Chem. Theory Comput.},
+	pages = {997--1002},
+	title = {Excited States of Dicyanovinyl-Substituted Oligothiophenes from Many-Body Green's Functions Theory},
+	volume = {8},
+	year = {2012},
+	bdsk-url-1 = {https://doi.org/10.1021/ct300311x}}
+
+@article{Duchemin_2012,
+	author = {Duchemin, I. and Deutsch, T. and Blase, X.},
+	doi = {10.1103/PhysRevLett.109.167801},
+	issue = {16},
+	journal = {Phys. Rev. Lett.},
+	month = {Oct},
+	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},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801},
+	volume = {109},
+	year = {2012},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevLett.109.167801},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevLett.109.167801}}
+
+@article{Rangel_2016,
+	author = {Rangel, Tonatiuh and Hamed, Samia M. and Bruneval, Fabien and Neaton, Jeffrey B.},
+	date-modified = {2020-01-07 22:25:49 +0100},
+	doi = {10.1021/acs.jctc.6b00163},
+	journal = {J. Chem. Theory Comput.},
+	number = {6},
+	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}}
+
+@article{Faber_2015,
+	author = {Faber, C. and Boulanger, P. and Attaccalite, C. and Cannuccia, E. and Duchemin, I. and Deutsch, T. and Blase, X.},
+	date-modified = {2020-02-05 20:55:58 +0100},
+	doi = {10.1103/PhysRevB.91.155109},
+	issue = {15},
+	journal = {Phys. Rev. B},
+	month = {Apr},
+	numpages = {9},
+	pages = {155109},
+	publisher = {American Physical Society},
+	title = {Exploring Approximations to the $GW$ Self-Energy Ionic Gradients},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.91.155109},
+	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}}
+
+@article{Montserrat_2016,
+	author = {Monserrat, Bartomeu},
+	date-modified = {2020-02-05 20:56:28 +0100},
+	doi = {10.1103/PhysRevB.93.100301},
+	issue = {10},
+	journal = {Phys. Rev. B},
+	month = {Mar},
+	numpages = {6},
+	pages = {100301},
+	publisher = {American Physical Society},
+	title = {Correlation Effects on Electron-Phonon Coupling in Semiconductors: Many-Body Theory Along Thermal Lines},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301},
+	volume = {93},
+	year = {2016},
+	bdsk-url-1 = {https://link.aps.org/doi/10.1103/PhysRevB.93.100301},
+	bdsk-url-2 = {https://doi.org/10.1103/PhysRevB.93.100301}}
+
+@article{Zhenglu_2019,
+	author = {Li, Zhenglu and Antonius, Gabriel and Wu, Meng and da Jornada, Felipe H. and Louie, Steven G.},
+	doi = {10.1103/PhysRevLett.122.186402},
+	issue = {18},
+	journal = {Phys. Rev. Lett.},
+	month = {May},
+	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 ${\mathrm{Ba}}_{1\ensuremath{-}x}{\mathrm{K}}_{x}{\mathrm{BiO}}_{3}$},
+	url = {https://link.aps.org/doi/10.1103/PhysRevLett.122.186402},
+	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},
+	issue = {23},
+	journal = {Phys. Rev. B},
+	month = {Jun},
+	numpages = {12},
+	pages = {235113},
+	publisher = {American Physical Society},
+	title = {Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation},
+	url = {https://link.aps.org/doi/10.1103/PhysRevB.93.235113},
+	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}}
+
+@article{Boulanger_2014,
+	author = {Boulanger, Paul and Jacquemin, Denis and Duchemin, Ivan and Blase, Xavier},
+	doi = {10.1021/ct401101u},
+	journal = {J. Chem. Theory Comput.},
+	number = {3},
+	pages = {1212--1218},
+	title = {Fast and Accurate Electronic Excitations in Cyanines with the Many-Body Bethe-Salpeter Approach},
+	volume = {10},
+	year = {2014},
+	bdsk-url-1 = {https://doi.org/10.1021/ct401101u}}
diff --git a/Manuscript/ufGW.tex b/Manuscript/ufGW.tex
index e79ea6e..897f870 100644
--- a/Manuscript/ufGW.tex
+++ b/Manuscript/ufGW.tex
@@ -1,5 +1,5 @@
 \documentclass[aip,jcp,reprint,noshowkeys,superscriptaddress]{revtex4-1}
-\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
+\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts,siunitx}
 \usepackage[version=4]{mhchem}
 
 \usepackage[utf8]{inputenc}
@@ -25,7 +25,6 @@
 \newcommand{\fnm}{\footnotemark}
 \newcommand{\fnt}{\footnotetext}
 \newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
-\newcommand{\SI}{\textcolor{blue}{supporting information}}
 \newcommand{\QP}{\textsc{quantum package}}
 \newcommand{\T}[1]{#1^{\intercal}}
 
@@ -112,25 +111,15 @@
 \newcommand{\EgOpt}{\Eg^\text{opt}}
 \newcommand{\EB}{E_B}
 
-\newcommand{\sig}{\sigma}
-\newcommand{\bsig}{{\Bar{\sigma}}}
-\newcommand{\sigp}{{\sigma'}}
-\newcommand{\bsigp}{{\Bar{\sigma}'}}
-\newcommand{\taup}{{\tau'}}
+\newcommand{\RHH}{R_{\ce{H-H}}}
 
-\newcommand{\up}{\uparrow}
-\newcommand{\dw}{\downarrow}
-\newcommand{\upup}{\uparrow\uparrow}
-\newcommand{\updw}{\uparrow\downarrow}
-\newcommand{\dwup}{\downarrow\uparrow}
-\newcommand{\dwdw}{\downarrow\downarrow}
 
 % addresses
 \newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
 
 \begin{document}	
 
-\title{The $GW$ conundrum}
+\title{Unphysical Discontinuities in $GW$ Methods and the Role of Intruder States}
 
 \author{Enzo \surname{Monino}}
 	\affiliation{\LCPQ}
@@ -157,11 +146,11 @@ We consider {\GOWO} for the sake of simplicity but the same analysis can be perf
 \section{Downfold: The non-linear $GW$ problem}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
-Here,  for the sake of simplicity, we consider a Hartree-Fock (HF) starting point. 
+Here,  for the sake of simplicity, we consider a restricted Hartree-Fock (HF) starting point but the present analysis can be straightforwardly extended to a Kohn-Sham (KS) starting point.
 Within the {\GOWO} approximation, in order to obtain the quasiparticle energies and the corresponding satellites, one solve, for each spatial orbital $p$, the following (non-linear) quasiparticle equation
 \begin{equation}
 \label{eq:qp_eq}
-	\omega = \eps{p}{\HF} + \SigC{p}(\omega)
+	\eps{p}{\HF} + \SigC{p}(\omega) - \omega = 0
 \end{equation}
 where $\eps{p}{\HF}$ is the $p$th HF orbital energy and the correlation part of the {\GOWO} self-energy reads
 \begin{equation}
@@ -197,7 +186,8 @@ Note that we have the following important conservation rules
 \section{Upfolding: the linear $GW$ problem}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 The non-linear quasiparticle equation \eqref{eq:qp_eq} can be transformed into a larger linear problem via an upfolding process where the 2h1p and 2p1h sectors
-is downfolded on the 1h and 1p sectors via their interaction with the 2h1p and 2p1h sectors:
+are upfolded from the 1h and 1p sectors.
+For each orbital $p$, this yields a linear eigenvalue problem of the form
 \begin{equation}
 	\bH^{(p)} \bc{}{(p,s)} = \eps{p,s}{} \bc{}{(p,s)}
 \end{equation}
@@ -225,15 +215,54 @@ and the corresponding coupling blocks read
 	&
 	V^\text{2p1h}_{p,cld} & = \sqrt{2} \ERI{pd}{kc}
 \end{align}
-The size of this eigenvalue problem is $N = 1 + N^\text{2h1p} + N^\text{2p1h} = 1 + O^2 V + O V^2$.
+The size of this eigenvalue problem is $N = 1 + N^\text{2h1p} + N^\text{2p1h} = 1 + O^2 V + O V^2$, and this eigenvalue problem has to be solved for each orbital that one wants to correct.
 Because the renormalization factor corresponds to the projection of the vector $\bc{}{(p,s)}$ onto the reference space, the weight of a solution $(p,s)$ is given by the  the first coefficient of their corresponding eigenvector $\bc{}{(p,s)}$, \ie, 
 \begin{equation}
 	Z_{p,s} = \qty[ c_{1}^{(p,s)} ]^{2}
 \end{equation}
 
 It is important to understand that diagonalizing $\bH^{(p)}$ in Eq.~\eqref{eq:Hp} is completely equivalent to solving the quasiparticle equation \eqref{eq:qp_eq}.
+This can be further illustrate by expanding the secular equation associated with Eq.~\eqref{eq:Hp}
+\begin{equation}
+	\det[ \bH^{(p)} - \omega \bI ] = 0 
+\end{equation}
+and comparing it with Eq.~\eqref{eq:qp_eq} by setting
+\begin{multline}
+	\SigC{p}(\omega) 
+	= \bV{p}{\text{2h1p}} \cdot \qty(\omega \bI - \bC{}{\text{2h1p}} )^{-1} \cdot \T{\qty(\bV{p}{\text{2h1p}})} 
+	\\
+	+ \bV{p}{\text{2p1h}} \cdot \qty(\omega \bI - \bC{}{\text{2p1h}} )^{-1} \cdot \T{\qty(\bV{p}{\text{2p1h}})} 
+\end{multline}
 The main difference between the two approaches is that, by diagonalizing Eq.~\eqref{eq:Hp}, one has directly access to the eigenvectors associated with each quasiparticle and satellites.
 
+One can see this downfolding process as the construction of an frequency-dependent effective Hamiltonian where the reference (zeroth-order) space is composed by a single determinant of the 1h or 1p sector and the external (first-order) space by all the singly-excited states built from to this reference electronic configuration.  
+
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\section{An illustrative example}
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+Multiple solution issues in $GW$ appears all the time, especially for orbitals that are far in energy from the Fermi level.
+Therefore, such issues are ubiquitous when one wants to compute core ionized states for example.
+
+In order to illustrate the appearance and the origin of these multiple solutions, we consider the hydrogen molecule in the 6-31G basis set which corresponds to a system with 2 electrons and 4 spatial orbitals (one occupied and three virtual).
+This example was already considered in our previous work but here we provide further insights on the origin of the appearances of these multiple solutions.
+
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%	FIGURE 1
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+\begin{figure*}
+%	\includegraphics[width=\linewidth]{fig1a}
+%	\includegraphics[width=\linewidth]{fig1b}
+	\caption{
+	\label{fig:H2}
+	Quasiparticle energies (left), correlation part of the self-energy (center) and renormalization factor (right) as functions of the internuclear distance $\RHH$ (in \si{\angstrom}) for various orbitals of \ce{H2} at the {\GOWO}@HF/6-31G level.
+}
+\end{figure*}	
+%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+
+Figure \ref{fig:H2} shows the evolution of the quasiparticle energies at the {\GOWO}@HF/6-31G level as a function on the internuclear distance $\RHH$.
+As one can see there are two problematic regions showing obvious discontinuities around $\RHH = \SI{1}{\AA}$ and $\RHH = \SI{1}{\AA}$
+
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 \section{Introducing regularized $GW$ methods}
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -248,5 +277,8 @@ This helps greatly convergence for (partially) self-consistent $GW$ methods.
 This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481).}
 %%%%%%%%%%%%%%%%%%%%%%%%
 
+%%%%%%%%%%%%%%%%%%%%%%%%
+\bibliography{ufGW}
+%%%%%%%%%%%%%%%%%%%%%%%%
 
 \end{document}
diff --git a/Notebooks/GW_conundrum.nb b/Notebooks/GW_conundrum.nb
index e806822..b185af4 100644
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+++ b/Notebooks/GW_conundrum.nb
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 *)