Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

Goings, Joshua J.; Caricato, Marco; Frisch, Michael J.; Li, Xiaosong

doi:10.1063/1.4898709

Title: Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

Authors:

Goings, Joshua J. ^[1]; Caricato, Marco ^[2]; Frisch, Michael J. ^[3]; Li, Xiaosong ^[1]

Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA
Gaussian, Inc., 340 Quinnipiac St, Bldg 40, Wallingford, Connecticut 06492, USA

Publication Date:: Tue Oct 28 00:00:00 EDT 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1224251

Grant/Contract Number:: SC0006863

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 16; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Goings, Joshua J., Caricato, Marco, Frisch, Michael J., and Li, Xiaosong. Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4898709.

Copy to clipboard


                    Goings, Joshua J., Caricato, Marco, Frisch, Michael J., & Li, Xiaosong. Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations.  United States.  https://doi.org/10.1063/1.4898709

Copy to clipboard


                    Goings, Joshua J., Caricato, Marco, Frisch, Michael J., and Li, Xiaosong. Tue .  
"Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations".  United States.  https://doi.org/10.1063/1.4898709.

Copy to clipboard


                    
@article{osti_1224251,

  title        = {Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations},

  author       = {Goings, Joshua J. and Caricato, Marco and Frisch, Michael J. and Li, Xiaosong},

  abstractNote = {},

  doi          = {10.1063/1.4898709},

  journal      = {Journal of Chemical Physics},

  number       = 16,

  volume       = 141,

  place        = {United States},

  year         = {Tue Oct 28 00:00:00 EDT 2014},

  month        = {Tue Oct 28 00:00:00 EDT 2014}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1063/1.4898709

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 40 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Gradients for the partitioned equation-of-motion coupled-cluster method
journal, January 1999

Gwaltney, Steven R.; Bartlett, Rodney J.
The Journal of Chemical Physics, Vol. 110, Issue 1
DOI: 10.1063/1.478085

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

Dreuw, Andreas; Head-Gordon, Martin
Chemical Reviews, Vol. 105, Issue 11
DOI: 10.1021/cr0505627

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

Nonlocal van der Waals density functional: The simpler the better
journal, December 2010

Vydrov, Oleg A.; Van Voorhis, Troy
The Journal of Chemical Physics, Vol. 133, Issue 24
DOI: 10.1063/1.3521275

Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction
journal, February 1999

Head-Gordon, Martin; Oumi, Manabu; Maurice, David
Molecular Physics, Vol. 96, Issue 4
DOI: 10.1080/00268979909482996

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

Coupled cluster response functions
journal, September 1990

Koch, Henrik; Jo/rgensen, Poul
The Journal of Chemical Physics, Vol. 93, Issue 5
DOI: 10.1063/1.458814

An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices
journal, January 1982

Rettrup, Sten
Journal of Computational Physics, Vol. 45, Issue 1
DOI: 10.1016/0021-9991(82)90104-8

Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
journal, March 1994

Koch, Henrik; Kobayashi, Rika; Sanchez de Merás, Alfredo
The Journal of Chemical Physics, Vol. 100, Issue 6
DOI: 10.1063/1.466321

A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets
journal, April 2002

Wiberg, Kenneth B.; de Oliveira, Anselmo E.; Trucks, Gary
The Journal of Physical Chemistry A, Vol. 106, Issue 16
DOI: 10.1021/jp014123x

Many – Body Methods in Chemistry and Physics
book, January 2009

Shavitt, Isaiah; Bartlett, Rodney J.
DOI: 10.1017/CBO9780511596834

Some aspects of the time-dependent coupled-cluster approach to dynamic response functions
journal, September 1983

Dalgaard, Esper; Monkhorst, Hendrik J.
Physical Review A, Vol. 28, Issue 3
DOI: 10.1103/PhysRevA.28.1217

A generalization of the Davidson's method to large nonsymmetric eigenvalue problems
journal, February 1982

Hirao, K.; Nakatsuji, H.
Journal of Computational Physics, Vol. 45, Issue 2
DOI: 10.1016/0021-9991(82)90119-X

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment
journal, January 2010

Caricato, Marco; Trucks, Gary W.; Frisch, Michael J.
Journal of Chemical Theory and Computation, Vol. 6, Issue 2
DOI: 10.1021/ct9005129

Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995

Stanton, John F.; Gauss, Jürgen
The Journal of Chemical Physics, Vol. 103, Issue 3
DOI: 10.1063/1.469817

Studies in perturbation theory
journal, January 1963

Löwdin, Per-Olov
Journal of Molecular Spectroscopy, Vol. 10, Issue 1-6
DOI: 10.1016/0022-2852(63)90151-6

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory
journal, July 2010

Plötner, Jürgen; Tozer, David J.; Dreuw, Andreas
Journal of Chemical Theory and Computation, Vol. 6, Issue 8
DOI: 10.1021/ct1001973

An Introduction to Coupled Cluster Theory for Computational Chemists
book, January 2000

Crawford, T. Daniel; Schaefer, Henry F.; Lipkowitz, Kenny B.
Reviews in Computational Chemistry: Lipkowitz/Reviews
DOI: 10.1002/9780470125915.ch2

Calculation of properties with the coupled-cluster method
journal, January 1977

Monkhorst, Hendrik J.
International Journal of Quantum Chemistry, Vol. 12, Issue S11
DOI: 10.1002/qua.560120850

The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states
journal, May 1993

Comeau, Donald C.; Bartlett, Rodney J.
Chemical Physics Letters, Vol. 207, Issue 4-6
DOI: 10.1016/0009-2614(93)89023-B

A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices
journal, June 2010

Caricato, Marco; Trucks, Gary W.; Frisch, Michael J.
Journal of Chemical Theory and Computation, Vol. 6, Issue 7
DOI: 10.1021/ct100111w

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
journal, July 2014

Kánnár, Dániel; Szalay, Péter G.
Journal of Chemical Theory and Computation, Vol. 10, Issue 9
DOI: 10.1021/ct500495n

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

Stanton, John F.; Bartlett, Rodney J.
The Journal of Chemical Physics, Vol. 98, Issue 9
DOI: 10.1063/1.464746

Stability conditions and nuclear rotations in the Hartree-Fock theory
journal, November 1960

Thouless, D. J.
Nuclear Physics, Vol. 21
DOI: 10.1016/0029-5582(60)90048-1

Propagator corrections to adiabatic time-dependent density-functional theory linear response theory
journal, February 2005

Casida, Mark E.
The Journal of Chemical Physics, Vol. 122, Issue 5
DOI: 10.1063/1.1836757

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008

Schreiber, Marko; Silva-Junior, Mario R.; Sauer, Stephan P. A.
The Journal of Chemical Physics, Vol. 128, Issue 13
DOI: 10.1063/1.2889385

Time-Dependent Density Functional Response Theory for Molecules
book, November 1995

Casida, Mark E.
Recent Advances in Density Functional Methods
DOI: 10.1142/9789812830586_0005

Cluster expansion of the wave function. Electron correlations in the ground state, valence and Rydberg excited states, ionized states, and electron attached states of formaldehyde by SAC and SAC–CI theories
journal, September 1981

Nakatsuji, H.; Ohta, K.; Hirao, K.
The Journal of Chemical Physics, Vol. 75, Issue 6
DOI: 10.1063/1.442386

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
journal, March 1994

Head-Gordon, Martin; Rico, Rudolph J.; Oumi, Manabu
Chemical Physics Letters, Vol. 219, Issue 1-2
DOI: 10.1016/0009-2614(94)00070-0

An extension of the coupled cluster formalism to excited states
journal, January 1981

Emrich, K.
Nuclear Physics A, Vol. 351, Issue 3
DOI: 10.1016/0375-9474(81)90180-9

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975

Davidson, Ernest R.
Journal of Computational Physics, Vol. 17, Issue 1
DOI: 10.1016/0021-9991(75)90065-0

On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
journal, November 2009

Caricato, Marco; Trucks, Gary W.; Frisch, Michael J.
The Journal of Chemical Physics, Vol. 131, Issue 17
DOI: 10.1063/1.3255990

Simplified methods for equation-of-motion coupled-cluster excited state calculations
journal, January 1996

Gwaltney, Steven R.; Nooijen, Marcel; Bartlett, Rodney J.
Chemical Physics Letters, Vol. 248, Issue 3-4
DOI: 10.1016/0009-2614(95)01329-6

The CC3 model: An iterative coupled cluster approach including connected triples
journal, February 1997

Koch, Henrik; Christiansen, Ove; Jo/rgensen, Poul
The Journal of Chemical Physics, Vol. 106, Issue 5
DOI: 10.1063/1.473322

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?
journal, December 2010

Caricato, Marco; Trucks, Gary W.; Frisch, Michael J.
Journal of Chemical Theory and Computation, Vol. 7, Issue 2
DOI: 10.1021/ct100662n

Similar Records in DOE PAGES and OSTI.GOV collections:

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

Journal Article Goings, Joshua J. ; Li, Xiaosong ; Caricato, Marco ; ... - Journal of Chemical Physics

Methods for fast and reliable computation of electronic excitation energies are in short supply, and little is known about their systematic performance. This work reports a comparison of several low-scaling approximations to the equation of motion coupled cluster singles and doubles (EOM–CCSD) and linear-response coupled cluster singles and doubles (LR–CCSD) equations with other single reference methods for computing the vertical electronic transition energies of 11 small organic molecules. The methods, including second order equation-of-motion many-body perturbation theory (EOM–MBPT2) and its partitioned variant, are compared to several valence and Rydberg singlet states. We find that the EOM–MBPT2 method was rarely moremore »« less
https://doi.org/10.1063/1.4898709
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples

Journal Article Bravaya, Ksenia B. ; Zuev, Dmitry ; Epifanovsky, Evgeny ; ... - Journal of Chemical Physics

Theory and implementation of complex-scaled variant of equation-of-motion coupled-cluster method for excitation energies with single and double substitutions (EOM-EE-CCSD) is presented. The complex-scaling formalism extends the EOM-EE-CCSD model to resonance states, i.e., excited states that are metastable with respect to electron ejection. The method is applied to Feshbach resonances in atomic systems (He, H{sup -}, and Be). The dependence of the results on one-electron basis set is quantified and analyzed. Energy decomposition and wave function analysis reveal that the origin of the dependence is in electron correlation, which is essential for the lifetime of Feshbach resonances. It is found thatmore »« less
https://doi.org/10.1063/1.4795750
Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles

Journal Article Hohenstein, Edward G. ; Zhao, Yao ; Parrish, Robert M. ; ... - Journal of Chemical Physics

Equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) is a reliable and popular approach to the determination of electronic excitation energies. Recently, we have developed a rank-reduced CCSD (RR-CCSD) method that allows the ground-state coupled-cluster energy to be determined with low-rank cluster amplitudes. Here, we extend this approach to excited-state energies through a RR-EOM-CCSD method. We start from the EOM-CCSD energy functional and insert low-rank approximations to the doubles amplitudes. The result is an approximate EOM-CCSD method with only a quadratic number (in the molecular size) of free parameters in the wavefunction. Importantly, our formulation of RR-EOM-CCSD preserves the size intensivity ofmore »« less
Cited by 12
https://doi.org/10.1063/1.5121867

Full Text Available
Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride

Journal Article Pavošević, Fabijan ; Hammes-Schiffer, Sharon - Journal of Chemical Physics
Cited by 24
https://doi.org/10.1063/1.5094035
Perturbative approximation to hybrid equation of motion coupled cluster/effective fragment potential method

Journal Article Ghosh, Debashree - Journal of Chemical Physics

Hybrid quantum mechanics/molecular mechanics (QM/MM) methods provide an attractive way to closely retain the accuracy of the QM method with the favorable computational scaling of the MM method. Therefore, it is not surprising that QM/MM methods are being increasingly used for large chemical/biological systems. Hybrid equation of motion coupled cluster singles doubles/effective fragment potential (EOM-CCSD/EFP) methods have been developed over the last few years to understand the effect of solvents and other condensed phases on the electronic spectra of chromophores. However, the computational cost of this approach is still dominated by the steep scaling of the EOM-CCSD method. In thismore »« less
https://doi.org/10.1063/1.4866838

Similar Records

Title: Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations

Citation Formats

Gradients for the partitioned equation-of-motion coupled-cluster method journal, January 1999

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules journal, November 2005

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

Nonlocal van der Waals density functional: The simpler the better journal, December 2010

Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction journal, February 1999

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

Coupled cluster response functions journal, September 1990

An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices journal, January 1982

Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function journal, March 1994

A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets journal, April 2002

Many – Body Methods in Chemistry and Physics book, January 2009

Some aspects of the time-dependent coupled-cluster approach to dynamic response functions journal, September 1983

A generalization of the Davidson's method to large nonsymmetric eigenvalue problems journal, February 1982

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment journal, January 2010

Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations journal, July 1995

Studies in perturbation theory journal, January 1963

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory journal, July 2010

An Introduction to Coupled Cluster Theory for Computational Chemists book, January 2000

Calculation of properties with the coupled-cluster method journal, January 1977

The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states journal, May 1993

A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices journal, June 2010

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States journal, July 2014

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal, May 1993

Stability conditions and nuclear rotations in the Hartree-Fock theory journal, November 1960

Propagator corrections to adiabatic time-dependent density-functional theory linear response theory journal, February 2005

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3 journal, April 2008

Time-Dependent Density Functional Response Theory for Molecules book, November 1995

Cluster expansion of the wave function. Electron correlations in the ground state, valence and Rydberg excited states, ionized states, and electron attached states of formaldehyde by SAC and SAC–CI theories journal, September 1981

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions journal, March 1994

An extension of the coupled cluster formalism to excited states journal, January 1981

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices journal, January 1975

On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches journal, November 2009

Simplified methods for equation-of-motion coupled-cluster excited state calculations journal, January 1996

The CC3 model: An iterative coupled cluster approach including connected triples journal, February 1997

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD? journal, December 2010

Gradients for the partitioned equation-of-motion coupled-cluster method
journal, January 1999

Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
journal, November 2005

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

Nonlocal van der Waals density functional: The simpler the better
journal, December 2010

Quasidegenerate second-order perturbation corrections to single-excitation configuration interaction
journal, February 1999

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

Coupled cluster response functions
journal, September 1990

An iterative method for calculating several of the extreme eigensolutions of large real non-symmetric matrices
journal, January 1982

Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
journal, March 1994

A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets
journal, April 2002

Many – Body Methods in Chemistry and Physics
book, January 2009

Some aspects of the time-dependent coupled-cluster approach to dynamic response functions
journal, September 1983

A generalization of the Davidson's method to large nonsymmetric eigenvalue problems
journal, February 1982

Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment
journal, January 2010

Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations
journal, July 1995

Studies in perturbation theory
journal, January 1963

Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory
journal, July 2010

An Introduction to Coupled Cluster Theory for Computational Chemists
book, January 2000

Calculation of properties with the coupled-cluster method
journal, January 1977

The equation-of-motion coupled-cluster method. Applications to open- and closed-shell reference states
journal, May 1993

A Comparison of Three Variants of the Generalized Davidson Algorithm for the Partial Diagonalization of Large Non-Hermitian Matrices
journal, June 2010

Benchmarking Coupled Cluster Methods on Valence Singlet Excited States
journal, July 2014

The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties
journal, May 1993

Stability conditions and nuclear rotations in the Hartree-Fock theory
journal, November 1960

Propagator corrections to adiabatic time-dependent density-functional theory linear response theory
journal, February 2005

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3
journal, April 2008

Time-Dependent Density Functional Response Theory for Molecules
book, November 1995

Cluster expansion of the wave function. Electron correlations in the ground state, valence and Rydberg excited states, ionized states, and electron attached states of formaldehyde by SAC and SAC–CI theories
journal, September 1981

A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
journal, March 1994

An extension of the coupled cluster formalism to excited states
journal, January 1981

The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975

On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches
journal, November 2009

Simplified methods for equation-of-motion coupled-cluster excited state calculations
journal, January 1996

The CC3 model: An iterative coupled cluster approach including connected triples
journal, February 1997

Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?
journal, December 2010