Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

Faraji, Shirin; Matsika, Spiridoula; Krylov, Anna I.

doi:10.1063/1.5009433

Title: Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

Journal Article · Mon Jan 22 00:00:00 EST 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5009433· OSTI ID:1529221

^[1]; Matsika, Spiridoula ^[2];

^[3]

Univ. of Southern California, Los Angeles, CA (United States); Zernike Institute for Advanced Materials, Groningen (The Netherlands)
Temple Univ., Philadelphia, PA (United States)
Univ. of Southern California, Los Angeles, CA (United States)

In this work, we report an implementation of non-adiabatic coupling (NAC) forces within the equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) framework via the summed-state approach. Using illustrative examples, we compare NAC forces computed with EOM-CCSD and multi-reference (MR) wave functions (for selected cases, we also consider configuration interaction singles). In addition to the magnitude of the NAC vectors, we analyze their direction, which is important for the calculations of the rate of non-adiabatic transitions. Our benchmark set comprises three doublet radical-cations (hexatriene, cyclohexadiene, and uracil), neutral uracil, and sodium-doped ammonia clusters. When the characters of the states agree among different methods, we observe good agreement between the respective NAC vectors, both in the Franck-Condon region and away. In the cases of large discrepancies between the methods, the disagreement can be attributed to the difference in the states’ character, which, in some cases, is very sensitive to electron correlation, both within single-reference and multi-reference frameworks. Finally, the numeric results confirm that the accuracy of NAC vectors depends critically on the quality of the underlying wave functions. Within their domain of applicability, EOM-CC methods provide a viable alternative to MR approaches.

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Research Organization:: Univ. of Southern California, Los Angeles, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: FG02-05ER15685

OSTI ID:: 1529221

Alternate ID(s):: OSTI ID: 1417718

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 4; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 37 works

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References (99)

Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals Krylov, Anna I. Accounts of Chemical Research, Vol. 39, Issue 2 https://doi.org/10.1021/ar0402006	journal	February 2006
Recent Advances in Singlet Fission Smith, Millicent B.; Michl, Josef Annual Review of Physical Chemistry, Vol. 64, Issue 1 https://doi.org/10.1146/annurev-physchem-040412-110130	journal	April 2013
Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH ⁺ , CO, and H ₂ O Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 93, Issue 5 https://doi.org/10.1063/1.458815	journal	September 1990
Molecular Electronic-Structure Theory Helgaker, Trygve; Jørgensen, Poul; Olsen, Jeppe https://doi.org/10.1002/9781119019572	book	August 2000
Surface hopping investigation of the relaxation dynamics in radical cations Assmann, Mariana; Weinacht, Thomas; Matsika, Spiridoula The Journal of Chemical Physics, Vol. 144, Issue 3 https://doi.org/10.1063/1.4939842	journal	January 2016
The molecular nature of photovoltage losses in organic solar cells Schlenker, Cody W.; Thompson, Mark E. Chemical Communications, Vol. 47, Issue 13 https://doi.org/10.1039/c0cc04020g	journal	January 2011
On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure Manaa, M. Riad; Yarkony, David R. The Journal of Chemical Physics, Vol. 99, Issue 7 https://doi.org/10.1063/1.465993	journal	October 1993
Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms Nachtigallová, Dana; Aquino, Adélia J. A.; Szymczak, Jaroslaw J. The Journal of Physical Chemistry A, Vol. 115, Issue 21 https://doi.org/10.1021/jp201327w	journal	June 2011
Angle-resolved valence shell photoelectron spectroscopy of neutral nanosized molecular aggregates Signorell, Ruth; Yoder, Bruce L.; West, Adam H. C. Chem. Sci., Vol. 5, Issue 4 https://doi.org/10.1039/c3sc53423e	journal	January 2014
Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections Meek, Garrett A.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 144, Issue 18 https://doi.org/10.1063/1.4948786	journal	May 2016
Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections Gunina, Anastasia O.; Krylov, Anna I. The Journal of Physical Chemistry A, Vol. 120, Issue 49 https://doi.org/10.1021/acs.jpca.6b10098	journal	December 2016
Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 141, Issue 6 https://doi.org/10.1063/1.4891984	journal	August 2014
Potential energy surfaces near intersections Atchity, Gregory J.; Xantheas, Sotirios S.; Ruedenberg, Klaus The Journal of Chemical Physics, Vol. 95, Issue 3 https://doi.org/10.1063/1.461036	journal	August 1991
Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics Kjønstad, Eirik F.; Koch, Henrik The Journal of Physical Chemistry Letters, Vol. 8, Issue 19 https://doi.org/10.1021/acs.jpclett.7b02118	journal	September 2017
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Shao, Yihan; Gan, Zhengting; Epifanovsky, Evgeny Molecular Physics, Vol. 113, Issue 2 https://doi.org/10.1080/00268976.2014.952696	journal	September 2014
On the Electronically Excited States of Uracil Epifanovsky, Evgeny; Kowalski, Karol; Fan, Peng-Dong The Journal of Physical Chemistry A, Vol. 112, Issue 40 https://doi.org/10.1021/jp803758q	journal	October 2008
A note on the direct calculation of excitation energies by quasi-degenerate MBPT and coupled-cluster theory Sinha, Dhiman; Mukhopadhyay, Saroj; Mukherjee, Debashis Chemical Physics Letters, Vol. 129, Issue 4 https://doi.org/10.1016/0009-2614(86)80361-x	journal	September 1986
Conical Intersections: Diabolical and Often Misunderstood Yarkony, David R. Accounts of Chemical Research, Vol. 31, Issue 8 https://doi.org/10.1021/ar970113w	journal	August 1998
Excited electronic states and photophysics of uracil–water complexes Yoshikawa, Akihiko; Matsika, Spiridoula Chemical Physics, Vol. 347, Issue 1-3 https://doi.org/10.1016/j.chemphys.2007.09.059	journal	May 2008
Conical intersections and double excitations in time-dependent density functional theory Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason Molecular Physics, Vol. 104, Issue 5-7 https://doi.org/10.1080/00268970500417762	journal	March 2006
Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation Ou, Qi; Fatehi, Shervin; Alguire, Ethan The Journal of Chemical Physics, Vol. 141, Issue 2 https://doi.org/10.1063/1.4887256	journal	July 2014
Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing? Acharya, Atanu; Bogdanov, Alexey M.; Grigorenko, Bella L. Chemical Reviews, Vol. 117, Issue 2 https://doi.org/10.1021/acs.chemrev.6b00238	journal	March 2016
Singlet Fission Smith, Millicent B.; Michl, Josef Chemical Reviews, Vol. 110, Issue 11 https://doi.org/10.1021/cr1002613	journal	November 2010
Über das Verhalten von Eigenwerten bei adiabatischen Prozessen von Neumann, J.; Wigner, E. P. The Collected Works of Eugene Paul Wigner https://doi.org/10.1007/978-3-662-02781-3_20	book	January 1993
Controlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment Keefer, Daniel; Thallmair, Sebastian; Matsika, Spiridoula Journal of the American Chemical Society, Vol. 139, Issue 14 https://doi.org/10.1021/jacs.6b12033	journal	February 2017
On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I Lengsfield, Byron H.; Saxe, Paul; Yarkony, David R. The Journal of Chemical Physics, Vol. 81, Issue 10 https://doi.org/10.1063/1.447428	journal	November 1984
The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S ₁ /S ₀ Conical Intersections Lefrancois, Daniel; Tuna, Deniz; Martínez, Todd J. Journal of Chemical Theory and Computation, Vol. 13, Issue 9 https://doi.org/10.1021/acs.jctc.7b00634	journal	August 2017
Quasidiabatic states described by coupled-cluster theory Ichino, Takatoshi; Gauss, Jürgen; Stanton, John F. The Journal of Chemical Physics, Vol. 130, Issue 17 https://doi.org/10.1063/1.3127246	journal	May 2009
Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods Gozem, Samer; Krylov, Anna I.; Olivucci, Massimo Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300759z	journal	November 2012
Spin-Flip Equation-of-Motion Coupled-Cluster Electronic Structure Method for a Description of Excited States, Bond Breaking, Diradicals, and Triradicals Krylov, Anna I. ChemInform, Vol. 37, Issue 17 https://doi.org/10.1002/chin.200617278	journal	April 2006
Ultrafast Excited-State Dynamics in Nucleic Acids Crespo-Hernandez, Carlos E.; Cohen, Boiko; Hare, Patrick M. ChemInform, Vol. 35, Issue 24 https://doi.org/10.1002/chin.200424297	journal	June 2004
A direct method for the location of the lowest energy point on a potential surface crossing Bearpark, Michael J.; Robb, Michael A.; Bernhard Schlegel, H. Chemical Physics Letters, Vol. 223, Issue 3 https://doi.org/10.1016/0009-2614(94)00433-1	journal	June 1994
Analytic energy derivatives for coupled-cluster methods describing excited states: General formulas and comparison of computational costs Szalay, P�ter G. International Journal of Quantum Chemistry, Vol. 55, Issue 2 https://doi.org/10.1002/qua.560550210	journal	July 1995
An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units Snyder, James W.; Hohenstein, Edward G.; Luehr, Nathan The Journal of Chemical Physics, Vol. 143, Issue 15 https://doi.org/10.1063/1.4932613	journal	October 2015
Can coupled-cluster theory treat conical intersections? Köhn, Andreas; Tajti, Attila The Journal of Chemical Physics, Vol. 127, Issue 4 https://doi.org/10.1063/1.2755681	journal	July 2007
Equation of motion coupled cluster method for electron attachment Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 102, Issue 9 https://doi.org/10.1063/1.468592	journal	March 1995
Excited-State Deactivation Pathways in Uracil versus Hydrated Uracil: Solvatochromatic Shift in the ¹ n π* State is the Key Zhang, Xing; Herbert, John M. The Journal of Physical Chemistry B, Vol. 118, Issue 28 https://doi.org/10.1021/jp412092f	journal	January 2014
Radiationless Decay of Excited States of Uracil through Conical Intersections Matsika, Spiridoula The Journal of Physical Chemistry A, Vol. 108, Issue 37 https://doi.org/10.1021/jp048284n	journal	September 2004
Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory Tajti, Attila; Szalay, Péter G. The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3232011	journal	September 2009
Analytic first derivatives for general coupled-cluster and configuration interaction models Kállay, Mihály; Gauss, Jürgen; Szalay, Péter G. The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1589003	journal	August 2003
Ab initio non-adiabatic molecular dynamics Tapavicza, Enrico; Bellchambers, Gregory D.; Vincent, Jordan C. Physical Chemistry Chemical Physics, Vol. 15, Issue 42 https://doi.org/10.1039/c3cp51514a	journal	January 2013
The best of both Reps—Diabatized Gaussians on adiabatic surfaces Meek, Garrett A.; Levine, Benjamin G. The Journal of Chemical Physics, Vol. 145, Issue 18 https://doi.org/10.1063/1.4966967	journal	November 2016
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 111, Issue 19 https://doi.org/10.1063/1.479673	journal	November 1999
Equation-of-Motion Coupled-Cluster Methods for Open-Shell and Electronically Excited Species: The Hitchhiker's Guide to Fock Space Krylov, Anna I. Annual Review of Physical Chemistry, Vol. 59, Issue 1 https://doi.org/10.1146/annurev.physchem.59.032607.093602	journal	May 2008
Coupled-cluster theory, pseudo-Jahn–Teller effects and conical intersections Stanton, John F. The Journal of Chemical Physics, Vol. 115, Issue 22 https://doi.org/10.1063/1.1416176	journal	January 2001
Products of the Benzene + O( ³ P) Reaction ^† Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M. The Journal of Physical Chemistry A, Vol. 114, Issue 9 https://doi.org/10.1021/jp9114145	journal	March 2010
A linear response, coupled-cluster theory for excitation energy Sekino, Hideo; Bartlett, Rodney J. International Journal of Quantum Chemistry, Vol. 26, Issue S18 https://doi.org/10.1002/qua.560260826	journal	March 1984
Structure and Dynamics of the ¹ (TT) State in a Quinoidal Bithiophene: Characterizing a Promising Intramolecular Singlet Fission Candidate Chien, Alan D.; Molina, Andrew R.; Abeyasinghe, Neranga The Journal of Physical Chemistry C, Vol. 119, Issue 51 https://doi.org/10.1021/acs.jpcc.5b07786	journal	December 2015
Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 101, Issue 10 https://doi.org/10.1063/1.468022	journal	November 1994
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism Plasser, Felix; Wormit, Michael; Dreuw, Andreas The Journal of Chemical Physics, Vol. 141, Issue 2 https://doi.org/10.1063/1.4885819	journal	July 2014
Analytical Derivative Coupling for Multistate CASPT2 Theory Park, Jae Woo; Shiozaki, Toru Journal of Chemical Theory and Computation, Vol. 13, Issue 6 https://doi.org/10.1021/acs.jctc.7b00018	journal	May 2017
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene Dallos, Michal; Lischka, Hans; Shepard, Ron The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1668631	journal	April 2004
Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases: A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water Santoro, Fabrizio; Barone, Vincenzo; Gustavsson, Thomas Journal of the American Chemical Society, Vol. 128, Issue 50 https://doi.org/10.1021/ja0657861	journal	December 2006
Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach Zhang, Xing; Herbert, John M. The Journal of Chemical Physics, Vol. 142, Issue 6 https://doi.org/10.1063/1.4907376	journal	February 2015
Angle-Resolved Photoemission of Solvated Electrons in Sodium-Doped Clusters West, Adam H. C.; Yoder, Bruce L.; Luckhaus, David The Journal of Physical Chemistry Letters, Vol. 6, Issue 8 https://doi.org/10.1021/acs.jpclett.5b00477	journal	April 2015
Angle-Resolved Photoemission of Solvated Electrons in Sodium-Doped Clusters West, Adam H. C.; Yoder, Bruce L.; Luckhaus, David ETH Zurich https://doi.org/10.3929/ethz-b-000101082	text	January 2015
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties Stanton, John F.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 98, Issue 9 https://doi.org/10.1063/1.464746	journal	May 1993
Solvated Electrons in Clusters: Magic Numbers for the Photoelectron Anisotropy West, Adam H. C.; Yoder, Bruce L.; Luckhaus, David The Journal of Physical Chemistry A, Vol. 119, Issue 50 https://doi.org/10.1021/acs.jpca.5b07629	journal	September 2015
Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods Gozem, Samer; Melaccio, Federico; Lindh, Roland Journal of Chemical Theory and Computation, Vol. 9, Issue 10 https://doi.org/10.1021/ct400460h	journal	September 2013
Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces Barbatti, M.; Paier, J.; Lischka, H. The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1807378	journal	December 2004
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance Fatehi, Shervin; Alguire, Ethan; Shao, Yihan The Journal of Chemical Physics, Vol. 135, Issue 23 https://doi.org/10.1063/1.3665031	journal	December 2011
Solvated Electrons in Clusters: Magic Numbers for the Photoelectron Anisotropy West, Adam H. C.; Yoder, Bruce L.; Luckhaus, David ETH Zurich https://doi.org/10.3929/ethz-b-000107184	text	January 2015
Jahn–Teller distortions in the electronically excited states of sym -triazine Mozhayskiy, V. A.; Krylov, A. I. Molecular Physics, Vol. 107, Issue 8-12 https://doi.org/10.1080/00268970802705732	journal	April 2009
Excited state coupled cluster methods: Excited state coupled cluster methods Sneskov, Kristian; Christiansen, Ove Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4 https://doi.org/10.1002/wcms.99	journal	November 2011
Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar) _n clusters: Theory and experiment Krylov, A. I.; Gerber, R. B.; Gaveau, M. A. The Journal of Chemical Physics, Vol. 104, Issue 10 https://doi.org/10.1063/1.471021	journal	March 1996
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene Levchenko, Sergey V.; Krylov, Anna I. The Journal of Chemical Physics, Vol. 120, Issue 1 https://doi.org/10.1063/1.1630018	journal	January 2004
Nonadiabatic effects in the photoelectron spectrum of the pyrazolide-d3 anion: Three-state interactions in the pyrazolyl-d3 radical Ichino, Takatoshi; Gianola, Adam J.; Lineberger, W. Carl The Journal of Chemical Physics, Vol. 125, Issue 8 https://doi.org/10.1063/1.2338043	journal	August 2006
First-order nonadiabatic coupling matrix elements using coupled cluster methods. I. Theory Christiansen, Ove The Journal of Chemical Physics, Vol. 110, Issue 2 https://doi.org/10.1063/1.478179	journal	January 1999
Analytical derivative coupling for multistate CASPT2 theory Park, Jae Woo; Shiozaki, Toru arXiv https://doi.org/10.48550/arxiv.1701.02259	text	January 2017
Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study Yamazaki, Shohei; Taketsugu, Tetsuya The Journal of Physical Chemistry A, Vol. 116, Issue 1 https://doi.org/10.1021/jp206546g	journal	December 2011
On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei Mead, C. Alden; Truhlar, Donald G. The Journal of Chemical Physics, Vol. 70, Issue 5 https://doi.org/10.1063/1.437734	journal	March 1979
HEAT: High accuracy extrapolated ab initio thermochemistry Tajti, Attila; Szalay, Péter G.; Császár, Attila G. The Journal of Chemical Physics, Vol. 121, Issue 23 https://doi.org/10.1063/1.1811608	journal	December 2004
Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach Minezawa, Noriyuki; Gordon, Mark S. The Journal of Physical Chemistry A, Vol. 115, Issue 27 https://doi.org/10.1021/jp203803a	journal	July 2011
Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene Minezawa, Noriyuki; Gordon, Mark S. The Journal of Physical Chemistry A, Vol. 113, Issue 46 https://doi.org/10.1021/jp908032x	journal	November 2009
Conical Intersections: The New Conventional Wisdom Yarkony, David R. The Journal of Physical Chemistry A, Vol. 105, Issue 26 https://doi.org/10.1021/jp003731u	journal	July 2001
Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections Fdez. Galván, Ignacio; Delcey, Mickaël G.; Pedersen, Thomas Bondo Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00384	journal	July 2016
Role of Rydberg States in the Photochemical Dynamics of Ethylene Mori, Toshifumi; Glover, William J.; Schuurman, Michael S. The Journal of Physical Chemistry A, Vol. 116, Issue 11 https://doi.org/10.1021/jp2097185	journal	December 2011
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J. The Journal of Physical Chemistry A, Vol. 104, Issue 22 https://doi.org/10.1021/jp994174i	journal	June 2000
Ultrafast Excited-State Dynamics in Nucleic Acids Crespo-Hernández, Carlos E.; Cohen, Boiko; Hare, Patrick M. Chemical Reviews, Vol. 104, Issue 4 https://doi.org/10.1021/cr0206770	journal	April 2004
Conical for Stepwise, Glancing for Concerted: The Role of the Excited-State Topology in the Three-Body Dissociation of sym -Triazine Mozhayskiy, Vadim A.; Savee, John D.; Mann, Jennifer E. The Journal of Physical Chemistry A, Vol. 112, Issue 48 https://doi.org/10.1021/jp806369s	journal	December 2008
Fission of Entangled Spins: An Electronic Structure Perspective Feng, Xintian; Luzanov, Anatoliy V.; Krylov, Anna I. The Journal of Physical Chemistry Letters, Vol. 4, Issue 22 https://doi.org/10.1021/jz402122m	journal	November 2013
Q-Chem: an engine for innovation: Q-Chem: an engine for innovation Krylov, Anna I.; Gill, Peter M. W. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3 https://doi.org/10.1002/wcms.1122	journal	November 2012
The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals Shao, Yihan; Head-Gordon, Martin; Krylov, Anna I. The Journal of Chemical Physics, Vol. 118, Issue 11 https://doi.org/10.1063/1.1545679	journal	March 2003
Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory Gauss, Jürgen; Tajti, Attila; Kállay, Mihály The Journal of Chemical Physics, Vol. 125, Issue 14 https://doi.org/10.1063/1.2356465	journal	October 2006
Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine Hudock, Hanneli R.; Levine, Benjamin G.; Thompson, Alexis L. The Journal of Physical Chemistry A, Vol. 111, Issue 34 https://doi.org/10.1021/jp0723665	journal	August 2007
Crossing conditions in coupled cluster theory Kjønstad, Eirik F.; Myhre, Rolf H.; Martínez, Todd J. The Journal of Chemical Physics, Vol. 147, Issue 16 https://doi.org/10.1063/1.4998724	journal	October 2017
Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis- Stilbene in ππ* States Harabuchi, Yu; Keipert, Kristopher; Zahariev, Federico The Journal of Physical Chemistry A, Vol. 118, Issue 51 https://doi.org/10.1021/jp5072428	journal	September 2014
On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions Saxe, Paul; Lengsfield, Byron H.; Yarkony, David R. Chemical Physics Letters, Vol. 113, Issue 2 https://doi.org/10.1016/0009-2614(85)80935-0	journal	January 1985
General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks Bernard, Yves A.; Shao, Yihan; Krylov, Anna I. The Journal of Chemical Physics, Vol. 136, Issue 20 https://doi.org/10.1063/1.4714499	journal	May 2012
Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory Bartlett, Rodney J. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.76	journal	July 2011
Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism Lischka, Hans; Dallos, Michal; Szalay, Péter G. The Journal of Chemical Physics, Vol. 120, Issue 16 https://doi.org/10.1063/1.1668615	journal	April 2004
Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods Epifanovsky, Evgeny; Krylov, Anna I. Molecular Physics, Vol. 105, Issue 19-22 https://doi.org/10.1080/00268970701549397	journal	October 2007
Analytic energy gradients for the equation‐of‐motion coupled‐cluster method: Implementation and application to the HCN/HNC system Stanton, John F.; Gauss, Jürgen The Journal of Chemical Physics, Vol. 100, Issue 6 https://doi.org/10.1063/1.466253	journal	March 1994
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H ⁺ with D ₂ Tully, John C.; Preston, Richard K. The Journal of Chemical Physics, Vol. 55, Issue 2 https://doi.org/10.1063/1.1675788	journal	July 1971
Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions Levchenko, Sergey V.; Wang, Tao; Krylov, Anna I. The Journal of Chemical Physics, Vol. 122, Issue 22 https://doi.org/10.1063/1.1877072	journal	June 2005
Use of 2h and 3h−p-like coupled-cluster Tamm–Dancoff approaches for the equilibrium properties of ozone Sattelmeyer, Kurt W.; Schaefer III, Henry F.; Stanton, John F. Chemical Physics Letters, Vol. 378, Issue 1-2 https://doi.org/10.1016/s0009-2614(03)01181-3	journal	August 2003
Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection Gozem, Samer; Melaccio, Federico; Valentini, Alessio Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500154k	journal	June 2014
Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases Improta, Roberto; Santoro, Fabrizio; Blancafort, Lluís Chemical Reviews, Vol. 116, Issue 6 https://doi.org/10.1021/acs.chemrev.5b00444	journal	March 2016
Singlet Fission Tykwinski, Rik R.; Guldi, Dirk M. ChemPhotoChem, Vol. 5, Issue 5 https://doi.org/10.1002/cptc.202100053	journal	April 2021

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Calculating energy derivatives for quantum chemistry on a quantum computer O’Brien, Thomas E.; Senjean, Bruno; Sagastizabal, Ramiro npj Quantum Information, Vol. 5, Issue 1 https://doi.org/10.1038/s41534-019-0213-4	journal	December 2019
Extension of frozen natural orbital approximation to open-shell references: Theory, implementation, and application to single-molecule magnets Pokhilko, Pavel; Izmodenov, Daniil; Krylov, Anna I. The Journal of Chemical Physics, Vol. 152, Issue 3 https://doi.org/10.1063/1.5138643	journal	January 2020
General framework for calculating spin–orbit couplings using spinless one-particle density matrices: Theory and application to the equation-of-motion coupled-cluster wave functions Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I. The Journal of Chemical Physics, Vol. 151, Issue 3 https://doi.org/10.1063/1.5108762	journal	July 2019
Calculating energy derivatives for quantum chemistry on a quantum computer O'Brien, T. E.; Senjean, B.; Sagastizabal, R. arXiv https://doi.org/10.48550/arxiv.1905.03742	text	January 2019
A biorthonormal formalism for nonadiabatic coupled cluster dynamics Kjønstad, Eirik F.; Koch, Henrik arXiv https://doi.org/10.48550/arxiv.2007.06668	preprint	January 2020

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