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

Abstract

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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Univ. of Southern California, Los Angeles, CA (United States); Zernike Institute for Advanced Materials, Groningen (The Netherlands)
  2. Temple Univ., Philadelphia, PA (United States)
  3. Univ. of Southern California, Los Angeles, CA (United States)
Publication Date:
Research Org.:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1529221
Alternate Identifier(s):
OSTI ID: 1417718
Grant/Contract Number:  
FG02-05ER15685
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 4; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Faraji, Shirin, Matsika, Spiridoula, and Krylov, Anna I. Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods. United States: N. p., 2018. Web. doi:10.1063/1.5009433.
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Faraji, Shirin, Matsika, Spiridoula, & Krylov, Anna I. Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods. United States. https://doi.org/10.1063/1.5009433
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Faraji, Shirin, Matsika, Spiridoula, and Krylov, Anna I. Mon . "Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods". United States. https://doi.org/10.1063/1.5009433. https://www.osti.gov/servlets/purl/1529221.
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@article{osti_1529221,
title = {Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods},
author = {Faraji, Shirin and Matsika, Spiridoula and Krylov, Anna I.},
abstractNote = {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.},
doi = {10.1063/1.5009433},
journal = {Journal of Chemical Physics},
number = 4,
volume = 148,
place = {United States},
year = {Mon Jan 22 00:00:00 EST 2018},
month = {Mon Jan 22 00:00:00 EST 2018}
}
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Works referenced in this record:

Recent Advances in Singlet Fission
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
journal, September 1990

  • Koch, Henrik; Jensen, Hans Jo/rgen Aa.; Jo/rgensen, Poul
  • The Journal of Chemical Physics, Vol. 93, Issue 5
  • DOI: 10.1063/1.458815

Molecular Electronic-Structure Theory
book, August 2000

Surface hopping investigation of the relaxation dynamics in radical cations
journal, January 2016

  • Assmann, Mariana; Weinacht, Thomas; Matsika, Spiridoula
  • The Journal of Chemical Physics, Vol. 144, Issue 3
  • DOI: 10.1063/1.4939842

The molecular nature of photovoltage losses in organic solar cells
journal, January 2011

  • Schlenker, Cody W.; Thompson, Mark E.
  • Chemical Communications, Vol. 47, Issue 13
  • DOI: 10.1039/c0cc04020g

On the intersection of two potential energy surfaces of the same symmetry. Systematic characterization using a Lagrange multiplier constrained procedure
journal, October 1993

  • Manaa, M. Riad; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 99, Issue 7
  • DOI: 10.1063/1.465993

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms
journal, June 2011

  • Nachtigallová, Dana; Aquino, Adélia J. A.; Szymczak, Jaroslaw J.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 21
  • DOI: 10.1021/jp201327w

Angle-resolved valence shell photoelectron spectroscopy of neutral nanosized molecular aggregates
journal, January 2014

  • Signorell, Ruth; Yoder, Bruce L.; West, Adam H. C.
  • Chem. Sci., Vol. 5, Issue 4
  • DOI: 10.1039/c3sc53423e

Wave function continuity and the diagonal Born-Oppenheimer correction at conical intersections
journal, May 2016

  • Meek, Garrett A.; Levine, Benjamin G.
  • The Journal of Chemical Physics, Vol. 144, Issue 18
  • DOI: 10.1063/1.4948786

Probing Electronic Wave Functions of Sodium-Doped Clusters: Dyson Orbitals, Anisotropy Parameters, and Ionization Cross-Sections
journal, December 2016

  • Gunina, Anastasia O.; Krylov, Anna I.
  • The Journal of Physical Chemistry A, Vol. 120, Issue 49
  • DOI: 10.1021/acs.jpca.6b10098

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory
journal, August 2014

  • Zhang, Xing; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 141, Issue 6
  • DOI: 10.1063/1.4891984

Potential energy surfaces near intersections
journal, August 1991

  • Atchity, Gregory J.; Xantheas, Sotirios S.; Ruedenberg, Klaus
  • The Journal of Chemical Physics, Vol. 95, Issue 3
  • DOI: 10.1063/1.461036

Resolving the Notorious Case of Conical Intersections for Coupled Cluster Dynamics
journal, September 2017

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014

On the Electronically Excited States of Uracil
journal, October 2008

  • Epifanovsky, Evgeny; Kowalski, Karol; Fan, Peng-Dong
  • The Journal of Physical Chemistry A, Vol. 112, Issue 40
  • DOI: 10.1021/jp803758q

A note on the direct calculation of excitation energies by quasi-degenerate MBPT and coupled-cluster theory
journal, September 1986

Conical Intersections:  Diabolical and Often Misunderstood
journal, August 1998

  • Yarkony, David R.
  • Accounts of Chemical Research, Vol. 31, Issue 8
  • DOI: 10.1021/ar970113w

Excited electronic states and photophysics of uracil–water complexes
journal, May 2008

Conical intersections and double excitations in time-dependent density functional theory
journal, March 2006

  • Levine, Benjamin G.; Ko, Chaehyuk; Quenneville, Jason
  • Molecular Physics, Vol. 104, Issue 5-7
  • DOI: 10.1080/00268970500417762

Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation
journal, July 2014

  • Ou, Qi; Fatehi, Shervin; Alguire, Ethan
  • The Journal of Chemical Physics, Vol. 141, Issue 2
  • DOI: 10.1063/1.4887256

Photoinduced Chemistry in Fluorescent Proteins: Curse or Blessing?
journal, March 2016

Singlet Fission
journal, November 2010

  • Smith, Millicent B.; Michl, Josef
  • Chemical Reviews, Vol. 110, Issue 11
  • DOI: 10.1021/cr1002613

Über das Verhalten von Eigenwerten bei adiabatischen Prozessen
book, January 1993

Controlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment
journal, February 2017

  • Keefer, Daniel; Thallmair, Sebastian; Matsika, Spiridoula
  • Journal of the American Chemical Society, Vol. 139, Issue 14
  • DOI: 10.1021/jacs.6b12033

On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I
journal, November 1984

  • Lengsfield, Byron H.; Saxe, Paul; Yarkony, David R.
  • The Journal of Chemical Physics, Vol. 81, Issue 10
  • DOI: 10.1063/1.447428

The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S 1 /S 0 Conical Intersections
journal, August 2017

  • Lefrancois, Daniel; Tuna, Deniz; Martínez, Todd J.
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 9
  • DOI: 10.1021/acs.jctc.7b00634

Quasidiabatic states described by coupled-cluster theory
journal, May 2009

  • Ichino, Takatoshi; Gauss, Jürgen; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 130, Issue 17
  • DOI: 10.1063/1.3127246

Conical Intersection and Potential Energy Surface Features of a Model Retinal Chromophore: Comparison of EOM-CC and Multireference Methods
journal, November 2012

  • Gozem, Samer; Krylov, Anna I.; Olivucci, Massimo
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 1
  • DOI: 10.1021/ct300759z

Ultrafast Excited-State Dynamics in Nucleic Acids
journal, June 2004

  • Crespo-Hernandez, Carlos E.; Cohen, Boiko; Hare, Patrick M.
  • ChemInform, Vol. 35, Issue 24
  • DOI: 10.1002/chin.200424297

A direct method for the location of the lowest energy point on a potential surface crossing
journal, June 1994

  • Bearpark, Michael J.; Robb, Michael A.; Bernhard Schlegel, H.
  • Chemical Physics Letters, Vol. 223, Issue 3
  • DOI: 10.1016/0009-2614(94)00433-1

Analytic energy derivatives for coupled-cluster methods describing excited states: General formulas and comparison of computational costs
journal, July 1995

  • Szalay, P�ter G.
  • International Journal of Quantum Chemistry, Vol. 55, Issue 2
  • DOI: 10.1002/qua.560550210

Can coupled-cluster theory treat conical intersections?
journal, July 2007

  • Köhn, Andreas; Tajti, Attila
  • The Journal of Chemical Physics, Vol. 127, Issue 4
  • DOI: 10.1063/1.2755681

Equation of motion coupled cluster method for electron attachment
journal, March 1995

  • Nooijen, Marcel; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 102, Issue 9
  • DOI: 10.1063/1.468592

Excited-State Deactivation Pathways in Uracil versus Hydrated Uracil: Solvatochromatic Shift in the 1 n π* State is the Key
journal, January 2014

  • Zhang, Xing; Herbert, John M.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 28
  • DOI: 10.1021/jp412092f

Radiationless Decay of Excited States of Uracil through Conical Intersections
journal, September 2004

  • Matsika, Spiridoula
  • The Journal of Physical Chemistry A, Vol. 108, Issue 37
  • DOI: 10.1021/jp048284n

Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory
journal, September 2009

  • Tajti, Attila; Szalay, Péter G.
  • The Journal of Chemical Physics, Vol. 131, Issue 12
  • DOI: 10.1063/1.3232011

Analytic first derivatives for general coupled-cluster and configuration interaction models
journal, August 2003

  • Kállay, Mihály; Gauss, Jürgen; Szalay, Péter G.
  • The Journal of Chemical Physics, Vol. 119, Issue 6
  • DOI: 10.1063/1.1589003

Ab initio non-adiabatic molecular dynamics
journal, January 2013

  • Tapavicza, Enrico; Bellchambers, Gregory D.; Vincent, Jordan C.
  • Physical Chemistry Chemical Physics, Vol. 15, Issue 42
  • DOI: 10.1039/c3cp51514a

The best of both Reps—Diabatized Gaussians on adiabatic surfaces
journal, November 2016

  • Meek, Garrett A.; Levine, Benjamin G.
  • The Journal of Chemical Physics, Vol. 145, Issue 18
  • DOI: 10.1063/1.4966967

A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
journal, November 1999

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 111, Issue 19
  • DOI: 10.1063/1.479673

Coupled-cluster theory, pseudo-Jahn–Teller effects and conical intersections
journal, January 2001

  • Stanton, John F.
  • The Journal of Chemical Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.1416176

Products of the Benzene + O( 3 P) Reaction †
journal, March 2010

  • Taatjes, Craig A.; Osborn, David L.; Selby, Talitha M.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 9
  • DOI: 10.1021/jp9114145

A linear response, coupled-cluster theory for excitation energy
journal, March 1984

  • Sekino, Hideo; Bartlett, Rodney J.
  • International Journal of Quantum Chemistry, Vol. 26, Issue S18
  • DOI: 10.1002/qua.560260826

Structure and Dynamics of the 1 (TT) State in a Quinoidal Bithiophene: Characterizing a Promising Intramolecular Singlet Fission Candidate
journal, December 2015

  • Chien, Alan D.; Molina, Andrew R.; Abeyasinghe, Neranga
  • The Journal of Physical Chemistry C, Vol. 119, Issue 51
  • DOI: 10.1021/acs.jpcc.5b07786

Analytic energy derivatives for ionized states described by the equation‐of‐motion coupled cluster method
journal, November 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468022

New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
journal, July 2014

  • Plasser, Felix; Wormit, Michael; Dreuw, Andreas
  • The Journal of Chemical Physics, Vol. 141, Issue 2
  • DOI: 10.1063/1.4885819

Analytical Derivative Coupling for Multistate CASPT2 Theory
journal, May 2017

  • Park, Jae Woo; Shiozaki, Toru
  • Journal of Chemical Theory and Computation, Vol. 13, Issue 6
  • DOI: 10.1021/acs.jctc.7b00018

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: Formaldehyde and the photodimerization of ethylene
journal, April 2004

  • Dallos, Michal; Lischka, Hans; Shepard, Ron
  • The Journal of Chemical Physics, Vol. 120, Issue 16
  • DOI: 10.1063/1.1668631

Solvent Effect on the Singlet Excited-State Lifetimes of Nucleic Acid Bases:  A Computational Study of 5-Fluorouracil and Uracil in Acetonitrile and Water
journal, December 2006

  • Santoro, Fabrizio; Barone, Vincenzo; Gustavsson, Thomas
  • Journal of the American Chemical Society, Vol. 128, Issue 50
  • DOI: 10.1021/ja0657861

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach
journal, February 2015

  • Zhang, Xing; Herbert, John M.
  • The Journal of Chemical Physics, Vol. 142, Issue 6
  • DOI: 10.1063/1.4907376

Angle-Resolved Photoemission of Solvated Electrons in Sodium-Doped Clusters
journal, April 2015

  • West, Adam H. C.; Yoder, Bruce L.; Luckhaus, David
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 8
  • DOI: 10.1021/acs.jpclett.5b00477

Angle-Resolved Photoemission of Solvated Electrons in Sodium-Doped Clusters
text, January 2015

Solvated Electrons in Clusters: Magic Numbers for the Photoelectron Anisotropy
journal, September 2015

  • West, Adam H. C.; Yoder, Bruce L.; Luckhaus, David
  • The Journal of Physical Chemistry A, Vol. 119, Issue 50
  • DOI: 10.1021/acs.jpca.5b07629

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods
journal, September 2013

  • Gozem, Samer; Melaccio, Federico; Lindh, Roland
  • Journal of Chemical Theory and Computation, Vol. 9, Issue 10
  • DOI: 10.1021/ct400460h

Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces
journal, December 2004

  • Barbatti, M.; Paier, J.; Lischka, H.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1807378

Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance
journal, December 2011

  • Fatehi, Shervin; Alguire, Ethan; Shao, Yihan
  • The Journal of Chemical Physics, Vol. 135, Issue 23
  • DOI: 10.1063/1.3665031

Solvated Electrons in Clusters: Magic Numbers for the Photoelectron Anisotropy
text, January 2015

Jahn–Teller distortions in the electronically excited states of sym -triazine
journal, April 2009

Excited state coupled cluster methods: Excited state coupled cluster methods
journal, November 2011

  • Sneskov, Kristian; Christiansen, Ove
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.99

Spectroscopy, polarization and nonadiabatic dynamics of electronically excited Ba(Ar) n clusters: Theory and experiment
journal, March 1996

  • Krylov, A. I.; Gerber, R. B.; Gaveau, M. A.
  • The Journal of Chemical Physics, Vol. 104, Issue 10
  • DOI: 10.1063/1.471021

Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
journal, January 2004

  • Levchenko, Sergey V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 120, Issue 1
  • DOI: 10.1063/1.1630018

Nonadiabatic effects in the photoelectron spectrum of the pyrazolide-d3 anion: Three-state interactions in the pyrazolyl-d3 radical
journal, August 2006

  • Ichino, Takatoshi; Gianola, Adam J.; Lineberger, W. Carl
  • The Journal of Chemical Physics, Vol. 125, Issue 8
  • DOI: 10.1063/1.2338043

First-order nonadiabatic coupling matrix elements using coupled cluster methods. I. Theory
journal, January 1999

  • Christiansen, Ove
  • The Journal of Chemical Physics, Vol. 110, Issue 2
  • DOI: 10.1063/1.478179

Analytical derivative coupling for multistate CASPT2 theory
text, January 2017

Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study
journal, December 2011

  • Yamazaki, Shohei; Taketsugu, Tetsuya
  • The Journal of Physical Chemistry A, Vol. 116, Issue 1
  • DOI: 10.1021/jp206546g

On the determination of Born–Oppenheimer nuclear motion wave functions including complications due to conical intersections and identical nuclei
journal, March 1979

  • Mead, C. Alden; Truhlar, Donald G.
  • The Journal of Chemical Physics, Vol. 70, Issue 5
  • DOI: 10.1063/1.437734

HEAT: High accuracy extrapolated ab initio thermochemistry
journal, December 2004

  • Tajti, Attila; Szalay, Péter G.; Császár, Attila G.
  • The Journal of Chemical Physics, Vol. 121, Issue 23
  • DOI: 10.1063/1.1811608

Photoisomerization of Stilbene: A Spin-Flip Density Functional Theory Approach
journal, July 2011

  • Minezawa, Noriyuki; Gordon, Mark S.
  • The Journal of Physical Chemistry A, Vol. 115, Issue 27
  • DOI: 10.1021/jp203803a

Optimizing Conical Intersections by Spin−Flip Density Functional Theory: Application to Ethylene
journal, November 2009

  • Minezawa, Noriyuki; Gordon, Mark S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 46
  • DOI: 10.1021/jp908032x

Conical Intersections:  The New Conventional Wisdom
journal, July 2001

  • Yarkony, David R.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 26
  • DOI: 10.1021/jp003731u

Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors: Implementation with Density-Fitted Two-Electron Integrals and Application to Conical Intersections
journal, July 2016

  • Fdez. Galván, Ignacio; Delcey, Mickaël G.; Pedersen, Thomas Bondo
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 8
  • DOI: 10.1021/acs.jctc.6b00384

Role of Rydberg States in the Photochemical Dynamics of Ethylene
journal, December 2011

  • Mori, Toshifumi; Glover, William J.; Schuurman, Michael S.
  • The Journal of Physical Chemistry A, Vol. 116, Issue 11
  • DOI: 10.1021/jp2097185

Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics
journal, June 2000

  • Ben-Nun, M.; Quenneville, Jason; Martínez, Todd J.
  • The Journal of Physical Chemistry A, Vol. 104, Issue 22
  • DOI: 10.1021/jp994174i

Ultrafast Excited-State Dynamics in Nucleic Acids
journal, April 2004

  • Crespo-Hernández, Carlos E.; Cohen, Boiko; Hare, Patrick M.
  • Chemical Reviews, Vol. 104, Issue 4
  • DOI: 10.1021/cr0206770

Conical for Stepwise, Glancing for Concerted: The Role of the Excited-State Topology in the Three-Body Dissociation of sym -Triazine
journal, December 2008

  • Mozhayskiy, Vadim A.; Savee, John D.; Mann, Jennifer E.
  • The Journal of Physical Chemistry A, Vol. 112, Issue 48
  • DOI: 10.1021/jp806369s

Fission of Entangled Spins: An Electronic Structure Perspective
journal, November 2013

  • Feng, Xintian; Luzanov, Anatoliy V.; Krylov, Anna I.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 22
  • DOI: 10.1021/jz402122m

Q-Chem: an engine for innovation: Q-Chem: an engine for innovation
journal, November 2012

  • Krylov, Anna I.; Gill, Peter M. W.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3
  • DOI: 10.1002/wcms.1122

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals
journal, March 2003

  • Shao, Yihan; Head-Gordon, Martin; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 118, Issue 11
  • DOI: 10.1063/1.1545679

Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory
journal, October 2006

  • Gauss, Jürgen; Tajti, Attila; Kállay, Mihály
  • The Journal of Chemical Physics, Vol. 125, Issue 14
  • DOI: 10.1063/1.2356465

Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine
journal, August 2007

  • Hudock, Hanneli R.; Levine, Benjamin G.; Thompson, Alexis L.
  • The Journal of Physical Chemistry A, Vol. 111, Issue 34
  • DOI: 10.1021/jp0723665

Crossing conditions in coupled cluster theory
journal, October 2017

  • Kjønstad, Eirik F.; Myhre, Rolf H.; Martínez, Todd J.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4998724

Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis- Stilbene in ππ* States
journal, September 2014

  • Harabuchi, Yu; Keipert, Kristopher; Zahariev, Federico
  • The Journal of Physical Chemistry A, Vol. 118, Issue 51
  • DOI: 10.1021/jp5072428

On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions
journal, January 1985

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks
journal, May 2012

  • Bernard, Yves A.; Shao, Yihan; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 136, Issue 20
  • DOI: 10.1063/1.4714499

Coupled-cluster theory and its equation-of-motion extensions: Coupled-cluster theory
journal, July 2011

  • Bartlett, Rodney J.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • DOI: 10.1002/wcms.76

Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism
journal, April 2004

  • Lischka, Hans; Dallos, Michal; Szalay, Péter G.
  • The Journal of Chemical Physics, Vol. 120, Issue 16
  • DOI: 10.1063/1.1668615

Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods
journal, October 2007

Analytic energy gradients for the equation‐of‐motion coupled‐cluster method: Implementation and application to the HCN/HNC system
journal, March 1994

  • Stanton, John F.; Gauss, Jürgen
  • The Journal of Chemical Physics, Vol. 100, Issue 6
  • DOI: 10.1063/1.466253

Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
journal, July 1971

  • Tully, John C.; Preston, Richard K.
  • The Journal of Chemical Physics, Vol. 55, Issue 2
  • DOI: 10.1063/1.1675788

Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions
journal, June 2005

  • Levchenko, Sergey V.; Wang, Tao; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 122, Issue 22
  • DOI: 10.1063/1.1877072

Use of 2h and 3h−p-like coupled-cluster Tamm–Dancoff approaches for the equilibrium properties of ozone
journal, August 2003

  • Sattelmeyer, Kurt W.; Schaefer III, Henry F.; Stanton, John F.
  • Chemical Physics Letters, Vol. 378, Issue 1-2
  • DOI: 10.1016/s0009-2614(03)01181-3

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journal, June 2014

  • Gozem, Samer; Melaccio, Federico; Valentini, Alessio
  • Journal of Chemical Theory and Computation, Vol. 10, Issue 8
  • DOI: 10.1021/ct500154k

Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases
journal, March 2016

Singlet Fission
journal, April 2021

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    Calculating energy derivatives for quantum chemistry on a quantum computer
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    • npj Quantum Information, Vol. 5, Issue 1
    • DOI: 10.1038/s41534-019-0213-4

    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
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    • Pokhilko, Pavel; Epifanovsky, Evgeny; Krylov, Anna I.
    • The Journal of Chemical Physics, Vol. 151, Issue 3
    • DOI: 10.1063/1.5108762

    Calculating energy derivatives for quantum chemistry on a quantum computer
    text, January 2019

    A biorthonormal formalism for nonadiabatic coupled cluster dynamics
    preprint, January 2020

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