Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

Lee, Joonho; Small, David W.; Head-Gordon, Martin

doi:10.1063/1.5128795

Title: Excited states via coupled cluster theory without equation-of-motion methods: Seeking higher roots with application to doubly excited states and double core hole states

Journal Article · Mon Dec 02 00:00:00 EST 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5128795· OSTI ID:1975812

^[1]; Small, David W. ^[2];

^[2]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Chemical Sciences Division
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Chemical Sciences Division

In this work, we revisited the idea of using the coupled-cluster (CC) ground state formalism to target excited states. Our main focus was targeting doubly excited states and double core hole states. Typical equation-of-motion (EOM) approaches for obtaining these states struggle without higher-order excitations than doubles. We showed that by using a non-Aufbau determinant optimized via the maximum overlap method, the CC ground state solver can target higher energy states. Furthermore, just with singles and doubles (i.e., CCSD), we demonstrated that the accuracy of ΔCCSD and ΔCCSD(T) (triples) far surpasses that of EOM-CCSD for doubly excited states. The accuracy of ΔCCSD(T) is nearly exact for doubly excited states considered in this work. For double core hole states, we used an improved ansatz for greater numerical stability by freezing core hole orbitals. The improved methods, core valence separation (CVS)-ΔCCSD and CVS-ΔCCSD(T), were applied to the calculation of the double ionization potential of small molecules. Even without relativistic corrections, we observed qualitatively accurate results with CVS-ΔCCSD and CVS-ΔCCSD(T). Remaining challenges in ΔCC include the description of open-shell singlet excited states with the single-reference CC ground state formalism as well as excited states with genuine multireference character. The tools and intuition developed in this work may serve as a stepping stone toward directly targeting arbitrary excited states using ground state CC methods.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; ACO2-05CH11231

OSTI ID:: 1975812

Alternate ID(s):: OSTI ID: 1576805

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 21; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited by: 42 works

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References (76)

New and Efficient Equation-of-Motion Coupled-Cluster Framework for Core-Excited and Core-Ionized States Vidal, Marta L.; Feng, Xintian; Epifanovsky, Evgeny Journal of Chemical Theory and Computation, Vol. 15, Issue 5 https://doi.org/10.1021/acs.jctc.9b00039	journal	April 2019
Simulation of X-ray absorption spectra with orthogonality constrained density functional theory Derricotte, Wallace D.; Evangelista, Francesco A. Physical Chemistry Chemical Physics, Vol. 17, Issue 22 https://doi.org/10.1039/c4cp05509h	journal	January 2015
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
Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM) ^† Gilbert, Andrew T. B.; Besley, Nicholas A.; Gill, Peter M. W. The Journal of Physical Chemistry A, Vol. 112, Issue 50 https://doi.org/10.1021/jp801738f	journal	December 2008
Physical and mathematical content of coupled–cluster equations: Correspondence between coupled–cluster and configuration–interaction solutions Jankowski, K.; Kowalski, K. The Journal of Chemical Physics, Vol. 110, Issue 8 https://doi.org/10.1063/1.478262	journal	February 1999
Structure sensitivity of double inner-shell holes in sulfur-containing molecules Linusson, P.; Takahashi, O.; Ueda, K. Physical Review A, Vol. 83, Issue 2 https://doi.org/10.1103/physreva.83.022506	journal	February 2011
Communication: The distinguishable cluster approximation Kats, Daniel; Manby, Frederick R. The Journal of Chemical Physics, Vol. 139, Issue 2 https://doi.org/10.1063/1.4813481	journal	July 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
Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water Besley, Nicholas A. Chemical Physics Letters, Vol. 542 https://doi.org/10.1016/j.cplett.2012.05.059	journal	July 2012
Double vacancies in the core of benzene Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A. The Journal of Chemical Physics, Vol. 86, Issue 4 https://doi.org/10.1063/1.452756	journal	February 1987
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika The Journal of Chemical Physics, Vol. 115, Issue 18 https://doi.org/10.1063/1.1416173	journal	November 2001
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
Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes Lee, Joonho; Small, David W.; Epifanovsky, Evgeny Journal of Chemical Theory and Computation, Vol. 13, Issue 2 https://doi.org/10.1021/acs.jctc.6b01092	journal	January 2017
Molecular double core hole electron spectroscopy for chemical analysis Tashiro, Motomichi; Ehara, Masahiro; Fukuzawa, Hironobu The Journal of Chemical Physics, Vol. 132, Issue 18 https://doi.org/10.1063/1.3408251	journal	May 2010
Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 105, Issue 4 https://doi.org/10.1063/1.472007	journal	July 1996
Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework Coriani, Sonia; Koch, Henrik The Journal of Chemical Physics, Vol. 143, Issue 18 https://doi.org/10.1063/1.4935712	journal	November 2015
Many – Body Methods in Chemistry and Physics Shavitt, Isaiah; Bartlett, Rodney J. https://doi.org/10.1017/CBO9780511596834	book	January 2009
A spin correction procedure for unrestricted Hartree-Fock and Møller-Plesset wavefunctions for singlet diradicals and polyradicals Yamaguchi, K.; Jensen, F.; Dorigo, A. Chemical Physics Letters, Vol. 149, Issue 5-6 https://doi.org/10.1016/0009-2614(88)80378-6	journal	September 1988
Non-orthogonal configuration interaction with single substitutions for the calculation of core-excited states Oosterbaan, Katherine J.; White, Alec F.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 149, Issue 4 https://doi.org/10.1063/1.5023051	journal	July 2018
Physical and mathematical content of coupled-cluster equations. II. On the origin of irregular solutions and their elimination via symmetry adaptation Jankowski, K.; Kowalski, K. The Journal of Chemical Physics, Vol. 110, Issue 19 https://doi.org/10.1063/1.478900	journal	May 1999
Double vacancies in the cores of silane and tetrafluorosilane Ohrendorf, E. M. -L.; Cederbaum, L. S.; Tarantelli, F. Physical Review A, Vol. 44, Issue 1 https://doi.org/10.1103/physreva.44.205	journal	July 1991
Multiple solutions of the single-reference coupled-cluster equations. I. H4 model revisited Jankowski, K.; Kowalski, K.; Jankowski, P. International Journal of Quantum Chemistry, Vol. 50, Issue 5 https://doi.org/10.1002/qua.560500504	journal	May 1994
Auger Electron Angular Distribution of Double Core-Hole States in the Molecular Reference Frame Cryan, James P.; Glownia, J. M.; Andreasson, J. Physical Review Letters, Vol. 105, Issue 8 https://doi.org/10.1103/physrevlett.105.083004	journal	August 2010
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr200137a	journal	December 2011
Theoretical core-level excitation spectra of N ₂ and CO by a new polarisation propagator method Barth, A.; Schirmer, J. Journal of Physics B: Atomic and Molecular Physics, Vol. 18, Issue 5 https://doi.org/10.1088/0022-3700/18/5/008	journal	March 1985
Double Core-Hole Production in $N_{2}$ : Beating the Auger Clock Fang, L.; Hoener, M.; Gessner, O. Physical Review Letters, Vol. 105, Issue 8 https://doi.org/10.1103/physrevlett.105.083005	journal	August 2010
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Non-orthogonal configuration interaction for the calculation of multielectron excited states Sundstrom, Eric J.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 140, Issue 11 https://doi.org/10.1063/1.4868120	journal	March 2014
Evidence of Single-Photon Two-Site Core Double Ionization of $C_{2} H_{2}$ Molecules Lablanquie, P.; Grozdanov, T. P.; Žitnik, M. Physical Review Letters, Vol. 107, Issue 19 https://doi.org/10.1103/physrevlett.107.193004	journal	November 2011
Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator Wenzel, Jan; Wormit, Michael; Dreuw, Andreas Journal of Computational Chemistry, Vol. 35, Issue 26 https://doi.org/10.1002/jcc.23703	journal	August 2014
On double vacancies in the core Cederbaum, L. S.; Tarantelli, F.; Sgamellotti, A. The Journal of Chemical Physics, Vol. 85, Issue 11 https://doi.org/10.1063/1.451432	journal	December 1986
Applicability of single-reference coupled-cluster methods to excited states. A model study Jankowski, J.; Kowalski, K.; Jankowski, P. Chemical Physics Letters, Vol. 222, Issue 6 https://doi.org/10.1016/0009-2614(94)00391-2	journal	June 1994
Reference Energies for Double Excitations Loos, Pierre-François; Boggio-Pasqua, Martial; Scemama, Anthony Journal of Chemical Theory and Computation, Vol. 15, Issue 3 https://doi.org/10.1021/acs.jctc.8b01205	journal	January 2019
Inner-shell ionizations and satellites studied by the open-shell reference symmetry-adapted cluster/symmetry-adapted cluster configuration-interaction method Ohtsuka, Yuhki; Nakatsuji, Hiroshi The Journal of Chemical Physics, Vol. 124, Issue 5 https://doi.org/10.1063/1.2162892	journal	February 2006
Third-Order Møller–Plesset Perturbation Theory Made Useful? Choice of Orbitals and Scaling Greatly Improves Accuracy for Thermochemistry, Kinetics, and Intermolecular Interactions Bertels, Luke W.; Lee, Joonho; Head-Gordon, Martin The Journal of Physical Chemistry Letters, Vol. 10, Issue 15 https://doi.org/10.1021/acs.jpclett.9b01641	journal	July 2019
Description of core‐excitation spectra by the open‐shell electron‐attachment equation‐of‐motion coupled cluster method Nooijen, Marcel; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 102, Issue 17 https://doi.org/10.1063/1.469147	journal	May 1995
Multiple solutions of coupled-cluster doubles equations for the Pariser?Parr?Pople model of benzene Podeszwa, Rafal; Stolarczyk, Leszek. Z.; Jankowski, Karol Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 109, Issue 6 https://doi.org/10.1007/s00214-003-0434-6	journal	July 2003
Experimental Verification of the Chemical Sensitivity of Two-Site Double Core-Hole States Formed by an X-Ray Free-Electron Laser Salén, P.; van der Meulen, P.; Schmidt, H. T. Physical Review Letters, Vol. 108, Issue 15 https://doi.org/10.1103/physrevlett.108.153003	journal	April 2012
Double core hole spectroscopy with synchrotron radiation Penent, F.; Nakano, M.; Tashiro, M. Journal of Electron Spectroscopy and Related Phenomena, Vol. 204 https://doi.org/10.1016/j.elspec.2015.06.015	journal	October 2015
On the molecular mechanism of non-radiative decay of nitrobenzene and the unforeseen challenges this simple molecule holds for electronic structure theory Mewes, Jan-M.; Jovanović, Vladimir; Marian, Christel M. Phys. Chem. Chem. Phys., Vol. 16, Issue 24 https://doi.org/10.1039/c4cp01232a	journal	January 2014
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections Chai, Jeng-Da; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 10, Issue 44 https://doi.org/10.1039/b810189b	journal	January 2008
Orthogonality Constrained Density Functional Theory for Electronic Excited States Evangelista, Francesco A.; Shushkov, Philip; Tully, John C. The Journal of Physical Chemistry A, Vol. 117, Issue 32 https://doi.org/10.1021/jp401323d	journal	May 2013
Physical and mathematical content of coupled-cluster equations. III. Model studies of dissociation processes for various reference states Jankowski, K.; Kowalski, K. The Journal of Chemical Physics, Vol. 111, Issue 7 https://doi.org/10.1063/1.479575	journal	August 1999
Two single-reference approaches to singlet biradicaloid problems: Complex, restricted orbitals and approximate spin-projection combined with regularized orbital-optimized Møller-Plesset perturbation theory Lee, Joonho; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 150, Issue 24 https://doi.org/10.1063/1.5097613	journal	June 2019
Convergence acceleration of iterative sequences. the case of scf iteration Pulay, Péter Chemical Physics Letters, Vol. 73, Issue 2 https://doi.org/10.1016/0009-2614(80)80396-4	journal	July 1980
An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene Ehlert, Christopher; Gühr, Markus; Saalfrank, Peter The Journal of Chemical Physics, Vol. 149, Issue 14 https://doi.org/10.1063/1.5050488	journal	October 2018
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules Dreuw, Andreas; Head-Gordon, Martin Chemical Reviews, Vol. 105, Issue 11 https://doi.org/10.1021/cr0505627	journal	November 2005
In Search of the Relationship between Multiple Solutions Characterizing Coupled-Cluster Theories Piecuch, Piotr; Kowalski, Karol Computational Chemistry: Reviews of Current Trends https://doi.org/10.1142/9789812792501_0001	book	October 2000
Distinguishing artificial and essential symmetry breaking in a single determinant: approach and application to the C ₆₀ , C ₃₆ , and C ₂₀ fullerenes Lee, Joonho; Head-Gordon, Martin Physical Chemistry Chemical Physics, Vol. 21, Issue 9 https://doi.org/10.1039/c8cp07613h	journal	January 2019
ImprovedSCF convergence acceleration Pulay, P. Journal of Computational Chemistry, Vol. 3, Issue 4 https://doi.org/10.1002/jcc.540030413	journal	January 1982
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks Loos, Pierre-François; Scemama, Anthony; Blondel, Aymeric Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00406	journal	June 2018
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
Multiple Solutions to the Single-Reference CCSD Equations for NiH Mayhall, Nicholas J.; Raghavachari, Krishnan Journal of Chemical Theory and Computation, Vol. 6, Issue 9 https://doi.org/10.1021/ct100321k	journal	August 2010
Core-electron binding energies for gaseous atoms and molecules Jolly, W. L.; Bomben, K. D.; Eyermann, C. J. Atomic Data and Nuclear Data Tables, Vol. 31, Issue 3 https://doi.org/10.1016/0092-640x(84)90011-1	journal	November 1984
Multiple solutions of coupled-cluster equations for PPP model of [10]annulene Podeszwa, Rafał; Stolarczyk, Leszek Z. Chemical Physics Letters, Vol. 366, Issue 3-4 https://doi.org/10.1016/s0009-2614(02)01653-6	journal	December 2002
pCCSD: Parameterized coupled-cluster theory with single and double excitations Huntington, Lee M. J.; Nooijen, Marcel The Journal of Chemical Physics, Vol. 133, Issue 18 https://doi.org/10.1063/1.3494113	journal	November 2010
Simple Models for Difficult Electronic Excitations Barca, Giuseppe M. J.; Gilbert, Andrew T. B.; Gill, Peter M. W. Journal of Chemical Theory and Computation, Vol. 14, Issue 3 https://doi.org/10.1021/acs.jctc.7b00994	journal	February 2018
Many-body theory of core holes Cederbaum, L. S.; Domcke, W.; Schirmer, J. Physical Review A, Vol. 22, Issue 1 https://doi.org/10.1103/physreva.22.206	journal	July 1980
Hartree–Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction Thom, Alex J. W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 131, Issue 12 https://doi.org/10.1063/1.3236841	journal	September 2009
Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements Zheng, Xuechen; Cheng, Lan Journal of Chemical Theory and Computation, Vol. 15, Issue 9 https://doi.org/10.1021/acs.jctc.9b00568	journal	July 2019
Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states Wenzel, Jan; Holzer, Andre; Wormit, Michael The Journal of Chemical Physics, Vol. 142, Issue 21 https://doi.org/10.1063/1.4921841	journal	June 2015
Properties of Hollow Molecules Probed by Single-Photon Double Ionization Lablanquie, P.; Penent, F.; Palaudoux, J. Physical Review Letters, Vol. 106, Issue 6 https://doi.org/10.1103/physrevlett.106.063003	journal	February 2011
Multiple solutions of the single-reference coupled-cluster equations. II. Alternative reference states Jankowski, K.; Kowalski, K.; Jankowski, P. International Journal of Quantum Chemistry, Vol. 53, Issue 5 https://doi.org/10.1002/qua.560530507	journal	March 1995
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking Small, David W.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 137, Issue 11 https://doi.org/10.1063/1.4751485	journal	September 2012
Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers Lee, Joonho; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 14, Issue 10 https://doi.org/10.1021/acs.jctc.8b00731	journal	August 2018
Efficient Implementation of NOCI-MP2 Using the Resolution of the Identity Approximation with Application to Charged Dimers and Long C–C Bonds in Ethane Derivatives Yost, Shane R.; Head-Gordon, Martin Journal of Chemical Theory and Computation, Vol. 14, Issue 9 https://doi.org/10.1021/acs.jctc.8b00697	journal	July 2018
New algorithms for iterative matrix-free eigensolvers in quantum chemistry Zuev, Dmitry; Vecharynski, Eugene; Yang, Chao Journal of Computational Chemistry, Vol. 36, Issue 5 https://doi.org/10.1002/jcc.23800	journal	December 2014
Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods Watts, John D.; Bartlett, Rodney J. Chemical Physics Letters, Vol. 258, Issue 5-6 https://doi.org/10.1016/0009-2614(96)00708-7	journal	August 1996
The inclusion of connected triple excitations in the equation‐of‐motion coupled‐cluster method Watts, John D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 101, Issue 4 https://doi.org/10.1063/1.467620	journal	August 1994
Response functions in the CC3 iterative triple excitation model Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 103, Issue 17 https://doi.org/10.1063/1.470315	journal	November 1995
Multiple solutions of the single-reference coupled-cluster method Meissner, Leszek; Balková, Anna; Bartlett, Rodney J. Chemical Physics Letters, Vol. 212, Issue 1-2 https://doi.org/10.1016/0009-2614(93)87127-o	journal	September 1993
Double-core-hole spectroscopy for chemical analysis with an intense X-ray femtosecond laser Berrah, N.; Fang, L.; Murphy, B. Proceedings of the National Academy of Sciences, Vol. 108, Issue 41 https://doi.org/10.1073/pnas.1111380108	journal	October 2011
Cheap and Near Exact CASSCF with Large Active Spaces Smith, James E. T.; Mussard, Bastien; Holmes, Adam A. Journal of Chemical Theory and Computation, Vol. 13, Issue 11 https://doi.org/10.1021/acs.jctc.7b00900	journal	October 2017
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
Accelerating the convergence of the coupled-cluster approach Scuseria, Gustavo E.; Lee, Timothy J.; Schaefer, Henry F. Chemical Physics Letters, Vol. 130, Issue 3 https://doi.org/10.1016/0009-2614(86)80461-4	journal	October 1986
The distinguishable cluster approximation Kats, Daniel; Manby, Frederick R. arXiv https://doi.org/10.48550/arxiv.1305.7451	text	January 2013

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