abstract = {Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the FCI space. However, a selection criterion based on determinants alone does not ensure a spin-pure wave function. In other words, such SCI wave functions are not eigenfunctions of the {\^S}2 operator. In many situations (bond breaking, magnetic system, excited state, etc.), having a spin-adapted wave function is essential for a quantitatively correct description of the system. Here, we propose an efficient algorithm which, given an arbitrary determinant space, generates all the missing Slater determinants allowing one to obtain spin-adapted wave functions while avoiding manipulations involving configuration state functions. For example, generating all the possible determinants with 6 spin-up and 6 spin-down electrons in 12 open shells takes 21 CPU cycles per generated Slater determinant. The selection is still done with individual determinants, and one can take advantage of the basis of configuration state functions in the diagonalization of the Hamiltonian to reduce the memory footprint significantly.},
author = {Vijay Gopal Chilkuri and Thomas Applencourt and Kevin Gasperich and Pierre-Fran{\c c}ois Loos and Anthony Scemama},
date-added = {2021-07-26 11:06:54 +0200},
date-modified = {2021-07-26 11:09:39 +0200},
doi = {https://doi.org/10.1016/bs.aiq.2021.04.001},
journal = {Adv. Quantum Chem.},
pages = {in press},
publisher = {Academic Press},
title = {Spin-adapted selected configuration interaction in a determinant basis},
author = {Kreplin,David A. and Knowles,Peter J. and Werner,Hans-Joachim},
date-added = {2021-07-21 13:06:31 +0200},
date-modified = {2021-07-21 13:08:29 +0200},
doi = {10.1063/1.5142241},
journal = {J. Chem. Phys.},
number = {7},
pages = {074102},
title = {MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules},
volume = {152},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5142241}}
@article{Kreplin_2019,
author = {Kreplin,David A. and Knowles,Peter J. and Werner,Hans-Joachim},
date-added = {2021-07-21 13:06:07 +0200},
date-modified = {2021-07-21 13:07:46 +0200},
doi = {10.1063/1.5094644},
journal = {J. Chem. Phys.},
number = {19},
pages = {194106},
title = {Second-order MCSCF optimization revisited. I. Improved algorithms for fast and robust second-order CASSCF convergence},
volume = {150},
year = {2019},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5094644}}
@article{Sun_2017,
abstract = {We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction solver from the orbital optimization in the microiterations, and thus may be easily combined with various modern active space solvers. We also introduce efficient approximate orbital gradient and Hessian updates, and step size determination. We demonstrate its capabilities by calculating the low-lying states of the Fe(II)-porphine complex with modest resources using a density matrix renormalization group solver in a CAS(22,27) active space and a 3000 AO basis.},
author = {Qiming Sun and Jun Yang and Garnet Kin-Lic Chan},
date-added = {2021-07-21 13:05:05 +0200},
date-modified = {2021-07-21 13:05:21 +0200},
doi = {https://doi.org/10.1016/j.cplett.2017.03.004},
journal = {Chem. Phys. Lett.},
pages = {291-299},
title = {A general second order complete active space self-consistent-field solver for large-scale systems},
author = {Bozkaya,U{\u g}ur and Turney,Justin M. and Yamaguchi,Yukio and Schaefer,Henry F. and Sherrill,C. David},
date-added = {2021-07-20 16:08:28 +0200},
date-modified = {2021-07-20 16:08:40 +0200},
doi = {10.1063/1.3631129},
journal = {J. Chem. Phys.},
number = {10},
pages = {104103},
title = {Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order M{\o}ller-Plesset perturbation theory},
author = {R. H. Nobes and J. A. Pople and L. Radom and N. C. Handy and P. J. Knowles},
date-added = {2021-06-18 09:15:22 +0200},
date-modified = {2021-06-18 09:15:22 +0200},
doi = {10.1016/0009-2614(87)80545-6},
journal = {Chem. Phys. Lett.},
pages = {481},
title = {Slow convergence of the {M\oller--Plesset} perturbation series: the dissociation energy of hydrogen cyanide and the electron affinity of the cyano radical},
author = {Lee, Seunghoon and Zhai, Huanchen and Sharma, Sandeep and Umrigar, C. J. and Chan, Garnet Kin-Lic},
date-added = {2021-06-18 05:39:07 +0200},
date-modified = {2021-06-18 05:39:21 +0200},
doi = {10.1021/acs.jctc.1c00205},
journal = {J. Chem. Theory Comput.},
number = {6},
pages = {3414-3425},
title = {Externally Corrected CCSD with Renormalized Perturbative Triples (R-ecCCSD(T)) and the Density Matrix Renormalization Group and Selected Configuration Interaction External Sources},
author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and B. Mennucci and G. A. Petersson and H. Nakatsuji and M. Caricato and X. Li and H. P. Hratchian and A. F. Izmaylov and J. Bloino and G. Zheng and J. L. Sonnenberg and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. Bearpark and J. J. Heyd and E. Brothers and K. N. Kudin and V. N. Staroverov and R. Kobayashi and J. Normand and K. Raghavachari and A. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and N. Rega and J. M. Millam and M. Klene and J. E. Knox and J. B. Cross and V. Bakken and C. Adamo and J. Jaramillo and R. Gomperts and R. E. Stratmann and O. Yazyev and A. J. Austin and R. Cammi and C. Pomelli and J. W. Ochterski and R. L. Martin and K. Morokuma and V. G. Zakrzewski and G. A. Voth and P. Salvador and J. J. Dannenberg and S. Dapprich and A. D. Daniels and {\"O}. Farkas and J. B. Foresman and J. V. Ortiz and J. Cioslowski and D. J. Fox},
date-added = {2021-05-10 08:40:20 +0200},
date-modified = {2021-05-10 08:41:09 +0200},
note = {Gaussian Inc. Wallingford CT 2009},
title = {Gaussian 09 {R}evision {E}.01}}
@article{He_1996b,
author = {He, Zhi and Cremer, Dieter},
date-added = {2021-05-06 15:48:53 +0200},
date-modified = {2021-05-06 15:49:46 +0200},
doi = {10.1002/(SICI)1097-461X(1996)59:1<31::AID-QUA4>3.0.CO;2-Y},
journal = {Int. J. Quantum Chem.},
pages = {31--55},
title = {Sixth-order many-body perturbation theory. II. Implementation and application},
title = {Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory},
volume = {72},
year = {1980},
Bdsk-Url-1 = {https://doi.org/10.1063/1.439657}}
@article{Pople_1976,
abstract = {Abstract Some methods of describing electron correlation are compared from the point of view of requirements for theoretical chemical models. The perturbation approach originally introduced by M{\o}ller and Plesset, terminated at finite order, is found to satisfy most of these requirements. It is size consistent, that is, applicable to an ensemble of isolated systems in an additive manner. On the other hand, it does not provide an upper bound for the electronic energy. The independent electron-pair approximation is accurate to second order in a M{\o}ller-Plesset expansion, but inaccurate in third order. A series of variational methods is discussed which gives upper bounds for the energy, but which lacks size consistency. Finally, calculations on some small molecules using a moderately large Gaussian basis are presented to illustrate these points. Equilibrium geometries, dissociation energies, and energy separations between electronic states of different spin multiplicities are described substantially better by Moller-Plesset theory to second or third order than by Hartree-Fock theory.},
author = {Pople, John A. and Binkley, J. Stephen and Seeger, Rolf},
date-added = {2021-05-06 15:41:48 +0200},
date-modified = {2021-05-06 15:42:04 +0200},
doi = {https://doi.org/10.1002/qua.560100802},
journal = {Int. J. Quantum Chem.},
number = {S10},
pages = {1-19},
title = {Theoretical models incorporating electron correlation},
author = {Booth, George H. and Thom, Alex J. W. and Alavi, Ali},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.3193710},
file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/2MNQC3DS/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.pdf:application/pdf;JChemPhys_131_054106.pdf:/home/scemama/Dropbox/Zotero/storage/AYB9I4U9/JChemPhys_131_054106.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/U56UGSZM/Booth et al. - 2009 - Fermion Monte Carlo without fixed nodes A game of.html:text/html},
issn = {0021-9606},
journal = {J. Chem. Phys.},
pages = {054106},
shorttitle = {Fermion {Monte} {Carlo} without fixed nodes},
title = {Fermion {Monte} {Carlo} without fixed nodes: {A} game of life, death, and annihilation in {Slater} determinant space},
author = {Matthews,Devin A. and Cheng,Lan and Harding,Michael E. and Lipparini,Filippo and Stopkowicz,Stella and Jagau,Thomas-C. and Szalay,P{\'e}ter G. and Gauss,J{\"u}rgen and Stanton,John F.},
abstract = {Abstract It is demonstrated that frequency-dependent response functions can conveniently be derived from the time-averaged quasienergy. The variational criteria for the quasienergy determines the time-evolution of the wave-function parameters and the time-averaged time-dependent Hellmann--Feynman theorem allows an identification of response functions as derivatives of the quasienergy. The quasienergy therefore plays the same role as the usual energy in time-independent theory, and the same techniques can be used to obtain computationally tractable expressions for response properties, as for energy derivatives in time-independent theory. This includes the use of the variational Lagrangian technique for obtaining expressions for molecular properties in accord with the 2n+1 and 2n+2 rules. The derivation of frequency-dependent response properties becomes a simple extension of variational perturbation theory to a Fourier component variational perturbation theory. The generality and simplicity of this approach are illustrated by derivation of linear and higher-order response functions for both exact and approximate wave functions and for both variational and nonvariational wave functions. Examples of approximate models discussed in this article are coupled-cluster, self-consistent field, and second-order M{\o}ller--Plesset perturbation theory. A discussion of symmetry properties of the response functions and their relation to molecular properties is also given, with special attention to the calculation of transition- and excited-state properties.{\copyright} 1998 John Wiley \& Sons, Inc. Int J Quant Chem 68: 1--52, 1998},
author = {Christiansen, Ove and J{\o}rgensen, Poul and H\"attig, Christof},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1002/(SICI)1097-461X(1998)68:1<1::AID-QUA1>3.0.CO;2-Z},
journal = {Int. J. Quantum Chem.},
pages = {1--52},
title = {Response Functions from Fourier Component Variational Perturbation Theory Applied to a Time-Averaged Quasienergy},
title = {On the {{Correlation Problem}} in {{Atomic}} and {{Molecular Systems}}. {{Calculation}} of {{Wavefunction Components}} in {{Ursell}}-{{Type Expansion Using Quantum}}-{{Field Theoretical Methods}}},
volume = {45},
year = {1966},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1727484}}
@article{Coe_2018,
author = {J. P. Coe},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1021/acs.jctc.8b00849},
journal = {J. Chem. Theory Comput.},
pages = {5739},
title = {Machine Learning Configuration Interaction},
abstract = {The equation-of-motion coupled-cluster method (EOM-CCSD) and its quadratic CI (EOM-QCISD) variant for excited states have been implemented in the ACES II program system. Results for open- and closed-shell reference states are reported for Be, N2, CO, O2, and O3. The results show that EOM-CCSD and EOM-QCISD generally provide reliable results for electronic excitation energies, particularly when the excited state is dominated by single excitations.},
author = {Donald C. Comeau and Rodney J. Bartlett},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(93)89023-B},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {414-423},
title = {The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states},
author = {Aidas, Kestutis and Angeli, Celestino and Bak, Keld L. and Bakken, Vebj{\o}rn and Bast, Radovan and Boman, Linus and Christiansen, Ove and Cimiraglia, Renzo and Coriani, Sonia and Dahle, P{\aa}l and Dalskov, Erik K. and Ekstr{\"o}m, Ulf and Enevoldsen, Thomas and Eriksen, Janus J. and Ettenhuber, Patrick and Fern{\'a}ndez, Berta and Ferrighi, Lara and Fliegl, Heike and Frediani, Luca and Hald, Kasper and Halkier, Asger and H{\"a}ttig, Christof and Heiberg, Hanne and Helgaker, Trygve and Hennum, Alf Christian and Hettema, Hinne and Hjerten{\ae}s, Eirik and H{\o}st, Stinne and H{\o}yvik, Ida-Marie and Iozzi, Maria Francesca and Jans{\'\i}k, Branislav and Jensen, Hans J{\o}rgen Aa. and Jonsson, Dan and J{\o}rgensen, Poul and Kauczor, Joanna and Kirpekar, Sheela and Kj{\ae}rgaard, Thomas and Klopper, Wim and Knecht, Stefan and Kobayashi, Rika and Koch, Henrik and Kongsted, Jacob and Krapp, Andreas and Kristensen, Kasper and Ligabue, Andrea and Lutn{\ae}s, Ola B. and Melo, Juan I. and Mikkelsen, Kurt V. and Myhre, Rolf H. and Neiss, Christian and Nielsen, Christian B. and Norman, Patrick and Olsen, Jeppe and Olsen, J{\'o}gvan Magnus H. and Osted, Anders and Packer, Martin J. and Pawlowski, Filip and Pedersen, Thomas B. and Provasi, Patricio F. and Reine, Simen and Rinkevicius, Zilvinas and Ruden, Torgeir A. and Ruud, Kenneth and Rybkin, Vladimir V. and Sa{\l}ek, Pawel and Samson, Claire C. M. and de Mer{\'a}s, Alfredo S{\'a}nchez and Saue, Trond and Sauer, Stephan P. A. and Schimmelpfennig, Bernd and Sneskov, Kristian and Steindal, Arnfinn H. and Sylvester-Hvid, Kristian O. and Taylor, Peter R. and Teale, Andrew M. and Tellgren, Erik I. and Tew, David P. and Thorvaldsen, Andreas J. and Th{\o}gersen, Lea and Vahtras, Olav and Watson, Mark A. and Wilson, David J. D. and Ziolkowski, Marcin and {\AA}gren, Hans},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1002/wcms.1172},
issn = {1759-0884},
journal = {WIREs Comput. Mol. Sci.},
pages = {269--284},
title = {The Dalton Quantum Chemistry Program System},
abstract = {The expS method (coupled cluster formalism) is extended to excited states of finite and infinite systems. We obtain equations which are formally similar to the known ground-state equations of the expS theory. The method is applicable to Fermi as well as Bose systems.},
author = {K. Emrich},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0375-9474(81)90179-2},
journal = {Nuc. Phys. A},
number = {3},
pages = {379-396},
title = {An extension of the coupled cluster formalism to excited states (I)},
author = {Emmanuel Giner and Anthony Scemama and Michel Caffarel},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.4905528},
issn = {1089-7690},
journal = {J. Chem. Phys.},
pages = {044115},
publisher = {AIP Publishing},
title = {Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions},
author = {K{\'a}llay,Mih{\'a}ly and Gauss,J{\"u}rgen},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.2121589},
journal = {J. Chem. Phys.},
number = {21},
pages = {214105},
title = {Approximate treatment of higher excitations in coupled-cluster theory},
volume = {123},
year = {2005},
Bdsk-Url-1 = {https://doi.org/10.1063/1.2121589}}
@article{Kallay_2006,
abstract = {An analytic scheme for the calculation of frequency-dependent polarizabilities within a response-theory approach has been implemented for the use within general coupled-cluster (CC) models with arbitrary excitations in the cluster operator. Calculations for CH+ and CN demonstrate the fast convergence of the coupled-cluster approach when successively higher excitations are considered. Quadruple excitation effects on the frequency-dependent polarizabilities are found to be rather small except close to the poles.},
author = {Mih{\'a}ly K{\'a}llay and J{\"u}rgen Gauss},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/j.theochem.2006.05.021},
journal = {J. Mol. Struct. THEOCHEM},
number = {1},
pages = {71-77},
title = {Calculation of frequency-dependent polarizabilities using general coupled-cluster models},
author = {Koch, Henrik and Jensen, Hans Jorgen Aa. and Jorgensen, Poul and Helgaker, Trygve},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.458815},
journal = {J. Chem. Phys.},
pages = {3345-3350},
title = {Excitation Energies from the Coupled Cluster Singles and Doubles Linear Response Function ({{CCSDLR}}). {{Applications}} to {{Be}}, {{CH}} {\textsuperscript{+}} , {{CO}}, and {{H}} {\textsubscript{2}} {{O}}},
volume = {93},
year = {1990},
Bdsk-Url-1 = {https://doi.org/10.1063/1.458815}}
@article{Koch_1997,
author = {Koch, Henrik and Christiansen, Ove and Jorgensen, Poul and Sanchez de Mer{\'a}s, Alfredo M. and Helgaker, Trygve},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {http://dx.doi.org/10.1063/1.473322},
journal = {J. Chem. Phys.},
number = {5},
pages = {1808--1818},
title = {The CC3 Model: An Iterative Coupled Cluster Approach Including Connected Triples},
title = {The Active-Space Equation-of-Motion Coupled-Cluster Methods for Excited Electronic States: Full EOMCCSDt},
volume = {115},
year = {2001}}
@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 = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
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},
author = {Stanis{\l}aw A. Kucharski and Marta W{\l}och and Monika Musia{\l} and Rodney J. Bartlett},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.1416173},
journal = {J. Chem. Phys.},
number = {18},
pages = {8263-8266},
title = {Coupled-Cluster Theory for Excited Electronic States: The Full Equation-Of-Motion Coupled-Cluster Single, Double, and Triple Excitation Method},
volume = {115},
year = {2001},
Bdsk-Url-1 = {https://doi.org/10.1063/1.1416173}}
@article{Li_2018,
author = {J. Li and M. Otten and A. A. Holmes and S. Sharma and C. J. Umrigar},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.5055390},
journal = {J. Chem. Phys.},
pages = {214110},
title = {Fast semistochastic heat-bath configuration interaction},
volume = {149},
year = {2018},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5055390}}
@article{Li_2020,
author = {Li, Junhao and Yao, Yuan and Holmes, Adam A. and Otten, Matthew and Sun, Qiming and Sharma, Sandeep and Umrigar, C. J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1103/PhysRevResearch.2.012015},
journal = {Phys. Rev. Research},
numpages = {6},
pages = {012015},
publisher = {American Physical Society},
title = {Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer},
abstract = {Abstract The cluster-expansion approach to the correlation problem, pioneered by Cocster, K{\"u}mmel, Cizek and Paldus, is extended to calculation of static and dynamic properties of many-fermion systems. Linear, inhomogeneous equations are obtained for properties of any order. A time-dependent formulation gives frequency-dependent properties, yielding excitation energies, transition probabilities, and (possibly) life times reminiscent of Green's function methods.},
author = {Monkhorst, Hendrik J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1002/qua.560120850},
journal = {Int. J. Quantum Chem.},
pages = {421-432},
title = {Calculation of properties with the coupled-cluster method},
author = {K{\'a}llay,Mih{\'a}ly and Nagy,P{\'e}ter R. and Mester,D{\'a}vid and Rolik,Zolt{\'a}n and Samu,Gyula and Csontos,J{\'o}zsef and Cs{\'o}ka,J{\'o}zsef and Szab{\'o},P. Bern{\'a}t and Gyevi-Nagy,L{\'a}szl{\'o} and H{\'e}gely,Bence and Ladj{\'a}nszki,Istv{\'a}n and Szegedy,L{\'o}r{\'a}nt and Lad{\'o}czki,Bence and Petrov,Kl{\'a}ra and Farkas,M{\'a}t{\'e} and Mezei,P{\'a}l D. and Ganyecz,{\'A}d{\'a}m},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.5142048},
journal = {J. Chem. Phys.},
number = {7},
pages = {074107},
title = {The MRCC program system: Accurate quantum chemistry from water to proteins},
volume = {152},
year = {2020},
Bdsk-Url-1 = {https://doi.org/10.1063/1.5142048}}
@article{Noga_1987a,
author = {Jozef Noga and Rodney J. Bartlett},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
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{Noga_1987b,
abstract = {The first numerical results using two extended coupled cluster models that include triple excitations, CCSDT-2 and CCSDT-3, are reported and compared to full CI for several systems. These methods are shown to be superior to CCSDT-1 when the reference function is poor, such as in bond breaking cases. The errors compared to full CI vary from 0.1 to 1.2 kcalmol.},
author = {Jozef Noga and Rodney J. Bartlett and Miroslav Urban},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(87)87107-5},
journal = {Chem. Phys. Lett.},
number = {2},
pages = {126-132},
title = {Towards a full CCSDT model for electron correlation. CCSDT-n models},
title = {Coupled-Cluster Method Truncated at Quadruples},
volume = {95},
year = {1991},
Bdsk-Url-1 = {https://doi.org/10.1063/1.461534}}
@article{Paldus_1972,
author = {Paldus, J. and \ifmmode \check{C}\else \v{C}\fi{}\'{\i}\ifmmode \check{z}\else \v{z}\fi{}ek, J. and Shavitt, I.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1103/PhysRevA.5.50},
issue = {1},
journal = {Phys. Rev. A},
month = {Jan},
numpages = {0},
pages = {50--67},
publisher = {American Physical Society},
title = {Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B${\mathrm{H}}_{3}$ Molecule},
title = {A Full Coupled-cluster Singles and Doubles Model: {{The}} Inclusion of Disconnected Triples},
volume = {76},
year = {1982},
Bdsk-Url-1 = {https://doi.org/10.1063/1.443164}}
@article{Rico_1993,
abstract = {Several single-reference excited-state methods based on single and double substitutions are considered. Quadratic configuration interaction (QCISD) and coupled-cluster theory (CCSD) are obtained in a time-dependent linear response framework, together with the CISD method. The QCISD and CCSD transition energies are size consistent, and exact for two-electron systems. The relation between the QCISD and CCSD excited-state theories and ground-state gradient expressions is developed and employed. Calculations are reported for singlet and triplet excited states of some small molecules. CCSD and QCISD are qualitatively superior to CISD. Overall, CCSD exhibits noticeably better accuracy than QCISD, and the differences are sometimes much larger than for ground-state problems. A possible explanation is suggested.},
author = {Rudolph J. Rico and Martin Head-Gordon},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(93)85124-7},
journal = {Chem. Phys. Lett.},
number = {3},
pages = {224-232},
title = {Single-reference theories of molecular excited states with single and double substitutions},
abstract = {A new implementation of the coupled cluster method including all single, double and triple excitations (designated CCSDT) has been developed and carefully tested. Applications to the molecular structures and harmonic vibrational frequencies of HF, OH−, N2 and CO are reported. CCSDT results are in close agreement with those obtained from the configuration interaction method including all single, double, triple and quadruple excitations (CISDTQ).},
author = {Gustavo E. Scuseria and Henry F. Schaefer},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1016/0009-2614(88)80110-6},
issn = {0009-2614},
journal = {Chem. Phys. Lett.},
number = {4},
pages = {382--386},
title = {A New Implementation of the Full CCSDT Model for Molecular Electronic Structure},
abstract = {Abstract Expressions for static and dynamic properties in coupled-cluster (CC) theory are derived. In the static case, using diagrammatic techniques, it is shown how consideration of orbital relaxation effects in the theory introduces higher-order correlation effects. For the dynamic case, excitation energy expressions are obtained without consideration of orbital relaxation effects and shown to be equivalent to an equation of motion (EOM) approach subject to a coupled-cluster ground-state wave function and an excitation operator consisting of single and double excitations. Illustrative applications for excited states of ethylene are reported.},
author = {Sekino, Hideo and Bartlett, Rodney J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1002/qua.560260826},
journal = {Int. J. Quantum Chem.},
number = {S18},
pages = {255-265},
title = {A linear response, coupled-cluster theory for excitation energy},
title = {Doubly {{Excited Character}} or {{Static Correlation}} of the {{Reference State}} in the {{Controversial}} 2 {\textsuperscript{1}} {{A}} {\textsubscript{g}} {{State}} of {\emph{Trans}} -{{Butadiene}}?},
author = {Stanton,John F. and Bartlett,Rodney J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.464746},
journal = {J. Chem. Phys.},
pages = {7029-7039},
title = {The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties},
volume = {98},
year = {1993},
Bdsk-Url-1 = {https://doi.org/10.1063/1.464746}}
@article{Tubman_2016,
author = {Tubman, Norm M. and Lee, Joonho and Takeshita, Tyler Y. and {Head-Gordon}, Martin and Whaley, K. Birgitta},
title = {A Deterministic Alternative to the Full Configuration Interaction Quantum {{Monte Carlo}} Method},
volume = {145},
year = {2016},
Bdsk-Url-1 = {https://doi.org/10.1063/1.4955109}}
@article{Urban_1985,
author = {Urban,Miroslav and Noga,Jozef and Cole,Samuel J. and Bartlett,Rodney J.},
date-added = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {10.1063/1.449067},
journal = {J. Chem. Phys.},
number = {8},
pages = {4041-4046},
title = {Towards a full CCSDT model for electron correlation},
volume = {83},
year = {1985},
Bdsk-Url-1 = {https://doi.org/10.1063/1.449067}}
@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 = {2021-05-06 15:31:25 +0200},
date-modified = {2021-05-06 15:31:25 +0200},
doi = {https://doi.org/10.1002/wcms.1517},
journal = {WIREs Comput. Mol. Sci.},
number = {n/a},
pages = {e1517},
title = {QUESTDB: A database of highly accurate excitation energies for the electronic structure community},
author = {Angeli, Celestino and Calzado, Carmen J. and Cimiraglia, Renzo and Evangelisti, Stefano and Guih\'ery, Nathalie and Leininger, Thierry and Malrieu, Jean-Paul and Maynau, Daniel and Ruiz, Jos\'e Vicente Pitarch and Sparta, Manuel},
doi = {10.1080/0026897031000082149},
issn = {0026-8976},
journal = {Mol. Phys.},
month = {May},
number = {9},
pages = {1389--1398},
publisher = {Taylor {\&} Francis},
title = {{The use of local orbitals in multireference calculations}},
abstract = { The density matrix renormalization group is a method that is useful for describing molecules that have strongly correlated electrons. Here we provide a pedagogical overview of the basic challenges of strong correlation, how the density matrix renormalization group works, a survey of its existing applications to molecular problems, and some thoughts on the future of the method. },
author = {Chan, Garnet Kin-Lic and Sharma, Sandeep},
date-added = {2020-10-09 11:59:58 +0200},
date-modified = {2020-10-09 21:37:30 +0200},
doi = {10.1146/annurev-physchem-032210-103338},
journal = {Annu. Rev. Phys. Chem.},
pages = {465-481},
title = {The Density Matrix Renormalization Group in Quantum Chemistry},
author = {Sauer, Stephan P. A. and Schreiber, Marko and Silva-Junior, Mario R. and Thiel, Walter},
date-added = {2020-08-24 16:15:18 +0200},
date-modified = {2020-08-24 16:20:35 +0200},
doi = {10.1021/ct800256j},
journal = {J. Chem. Theory Comput.},
number = {3},
pages = {555--564},
title = {Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3},
author = {Silva-Junior, M. R. and Schreiber, M. and Sauer, S. P. A. and Thiel, W.},
date-added = {2020-08-24 16:15:18 +0200},
date-modified = {2020-08-24 16:19:10 +0200},
doi = {10.1063/1.2973541},
journal = {J. Chem. Phys.},
pages = {104103},
title = {Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction},
author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ram{\'\i}rez-Sol{\'\i}s, Alejandro},
date-added = {2020-08-18 22:14:08 +0200},
date-modified = {2020-08-18 22:14:08 +0200},
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 CuCl$_2$ Molecule},
author = {Deustua, J. E. and Magoulas, I. and Shen, J. and Piecuch, P.},
date-added = {2020-08-18 21:35:37 +0200},
date-modified = {2020-08-19 17:08:20 +0200},
doi = {10.1063/1.5055769},
journal = {J. Chem. Phys.},
pages = {151101},
title = {Communication: Approaching Ex- act Quantum Chemistry by Cluster Analysis of Full Configuration Interaction Quan- tum Monte Carlo Wave Functions},
author = {Williams, Kiel T and Yao, Yuan and Li, Jia and Chen, Li and Shi, Hao and Motta, Mario and Niu, Chunyao and Ray, Ushnish and Guo, Sheng and Anderson, Robert J and others},
date-added = {2020-08-18 20:59:08 +0200},
date-modified = {2020-08-19 17:10:44 +0200},
doi = {10.1103/PhysRevX.10.011041},
journal = {Phys. Rev. X},
number = {1},
pages = {011041},
title = {Direct comparison of many-body methods for realistic electronic Hamiltonians},
author = {Qin, Mingpu and Chung, Chia-Min and Shi, Hao and Vitali, Ettore and Hubig, Claudius and Schollw{\"o}ck, Ulrich and White, Steven R and Zhang, Shiwei and others},
date-added = {2020-08-18 20:57:54 +0200},
date-modified = {2020-08-18 20:58:04 +0200},
journal = {Phys. Rev. X},
number = {3},
pages = {031016},
publisher = {APS},
title = {Absence of superconductivity in the pure two-dimensional Hubbard model},
author = {Motta, Mario and Genovese, Claudio and Ma, Fengjie and Cui, Zhi-Hao and Sawaya, Randy and Chan, Garnet Kin and Chepiga, Natalia and Helms, Phillip and Jimenez-Hoyos, Carlos and Millis, Andrew J and others},
date-added = {2020-08-18 20:57:24 +0200},
date-modified = {2020-08-18 20:57:31 +0200},
journal = {arXiv:1911.01618},
title = {Ground-state properties of the hydrogen chain: insulator-to-metal transition, dimerization, and magnetic phases},
author = {Zheng, Bo-Xiao and Chung, Chia-Min and Corboz, Philippe and Ehlers, Georg and Qin, Ming-Pu and Noack, Reinhard M and Shi, Hao and White, Steven R and Zhang, Shiwei and Chan, Garnet Kin-Lic},
date-added = {2020-08-18 20:56:54 +0200},
date-modified = {2020-08-18 20:57:24 +0200},
journal = {Science},
number = {6367},
pages = {1155--1160},
publisher = {American Association for the Advancement of Science},
title = {Stripe order in the underdoped region of the two-dimensional Hubbard model},
author = {Motta, Mario and Ceperley, David M and Chan, Garnet Kin-Lic and Gomez, John A and Gull, Emanuel and Guo, Sheng and Jim{\'e}nez-Hoyos, Carlos A and Lan, Tran Nguyen and Li, Jia and Ma, Fengjie and others},
date-added = {2020-08-18 20:55:27 +0200},
date-modified = {2020-08-19 17:10:13 +0200},
doi = {10.1103/PhysRevX.7.031059},
journal = {Phys. Rev. X},
number = {3},
pages = {031059},
title = {Towards the solution of the many-electron problem in real materials: Equation of state of the hydrogen chain with state-of-the-art many-body methods},
author = {LeBlanc, J. P. F. and Antipov, Andrey E and Becca, Federico and Bulik, Ireneusz W and Chan, Garnet Kin-Lic and Chung, Chia-Min and Deng, Youjin and Ferrero, Michel and Henderson, Thomas M and Jim{\'e}nez-Hoyos, Carlos A and others},
date-added = {2020-08-18 20:54:37 +0200},
date-modified = {2020-08-19 17:09:24 +0200},
doi = {10.1103/PhysRevX.5.041041},
journal = {Phys. Rev. X},
number = {4},
pages = {041041},
title = {Solutions of the two-dimensional hubbard model: benchmarks and results from a wide range of numerical algorithms},
author = {Janus J. Eriksen and Tyler A. Anderson and J. Emiliano Deustua and Khaldoon Ghanem and Diptarka Hait and Mark R. Hoffmann and Seunghoon Lee and Daniel S. Levine and Ilias Magoulas and Jun Shen and Norman M. Tubman and K. Birgitta Whaley and Enhua Xu and Yuan Yao and Ning Zhang and Ali Alavi and Garnet Kin-Lic Chan and Martin Head-Gordon and Wenjian Liu and Piotr Piecuch and Sandeep Sharma and Seiichiro L. Ten-no and C. J. Umrigar and J{\"u}rgen Gauss},
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doi = {10.1021/acs.jpclett.0c02621},
journal = {J. Phys. Chem. Lett.},
pages = {8922--8929},
title = {The Ground State Electronic Energy of Benzene},
author = {Schriber, Jeffrey B. and Evangelista, Francesco A.},
date-added = {2020-08-02 18:18:29 +0200},
date-modified = {2020-08-02 18:18:29 +0200},
doi = {10.1063/1.4948308},
file = {Full Text PDF:/home/scemama/Dropbox/Zotero/storage/XR99ZTDH/Schriber and Evangelista - 2016 - Communication An adaptive configuration interacti.pdf:application/pdf;Snapshot:/home/scemama/Dropbox/Zotero/storage/6KITP3BL/1.html:text/html},
issn = {0021-9606},
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month = apr,
number = {16},
pages = {161106},
shorttitle = {Communication},
title = {Communication: {An} adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy},
author = {Booth, George H. and Cleland, Deidre and Thom, Alex J. W. and Alavi, Ali},
date-added = {2020-08-02 17:35:58 +0200},
date-modified = {2020-08-02 17:35:58 +0200},
doi = {10.1063/1.3624383},
issn = {0021-9606, 1089-7690},
journal = {J. Chem. Phys.},
month = aug,
number = {8},
pages = {084104},
shorttitle = {Breaking the Carbon Dimer},
title = {Breaking the Carbon Dimer: {{The}} Challenges of Multiple Bond Dissociation with Full Configuration Interaction Quantum {{Monte Carlo}} Methods},
author = {Garniron, Yann and Applencourt, Thomas and Gasperich, Kevin and Benali, Anouar and Fert{\'e}, Anthony and Paquier, Julien and Pradines, Barth{\'e}l{\'e}my and Assaraf, Roland and Reinhardt, Peter and Toulouse, Julien and Barbaresco, Pierrette and Renon, Nicolas and David, Gr{\'e}goire and Malrieu, Jean-Paul and V{\'e}ril, Micka{\"e}l and Caffarel, Michel and Loos, Pierre-Fran{\c c}ois and Giner, Emmanuel and Scemama, Anthony},
doi = {10.1021/acs.jctc.9b00176},
issn = {1549-9618},
journal = {J. Chem. Theory Comput.},
month = {Jun},
number = {6},
pages = {3591--3609},
publisher = {American Chemical Society},
title = {{Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs}},
author = {Barca, Giuseppe M. J. and Bertoni, Colleen and Carrington, Laura and Datta, Dipayan and De Silva, Nuwan and Deustua, J. Emiliano and Fedorov, Dmitri G. and Gour, Jeffrey R. and Gunina, Anastasia O. and Guidez, Emilie and Harville, Taylor and Irle, Stephan and Ivanic, Joe and Kowalski, Karol and Leang, Sarom S. and Li, Hui and Li, Wei and Lutz, Jesse J. and Magoulas, Ilias and Mato, Joani and Mironov, Vladimir and Nakata, Hiroya and Pham, Buu Q. and Piecuch, Piotr and Poole, David and Pruitt, Spencer R. and Rendell, Alistair P. and Roskop, Luke B. and Ruedenberg, Klaus and Sattasathuchana, Tosaporn and Schmidt, Michael W. and Shen, Jun and Slipchenko, Lyudmila and Sosonkina, Masha and Sundriyal, Vaibhav and Tiwari, Ananta and Galvez Vallejo, Jorge L. and Westheimer, Bryce and Wloch, Marta and Xu, Peng and Zahariev, Federico and Gordon, Mark S.},
month = apr,
year = {2020},
pages = {154102}
}
@article{kowalski_2000a,
author = {Kowalski, Karol and Piecuch, Piotr},
title = {{The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches}},
journal = {J. Chem. Phys.},
volume = {113},
number = {1},
pages = {18--35},
year = {2000},
month = {Jul},
issn = {0021-9606},
publisher = {American Institute of Physics},
doi = {10.1063/1.481769}
}
@article{kowalski_2000b,
author = {Kowalski, Karol and Piecuch, Piotr},
title = {{Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond}},
author = {Piecuch, Piotr and Kucharski, Stanis{\l}aw A. and Kowalski, Karol and Musia{\l}, Monika},
title = {{Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches}},
journal = {Comput. Phys. Commun.},
volume = {149},
number = {2},
pages = {71--96},
year = {2002},
month = {Dec},
issn = {0010-4655},
publisher = {North-Holland},
doi = {10.1016/S0010-4655(02)00598-2}
}
@article{piecuch_2005,
author = {Piecuch, Piotr and W{\l}och, Marta},
title = {{Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian}},
