skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Journal of Chemical Physics
DOI:https://doi.org/10.1063/1.4898709· OSTI ID:1224251
 [1];  [2];  [3];  [1]
  1. Department of Chemistry, University of Washington, Seattle, Washington 98195, USA
  2. Department of Chemistry, University of Kansas, Lawrence, Kansas 66045, USA
  3. Gaussian, Inc., 340 Quinnipiac St, Bldg 40, Wallingford, Connecticut 06492, USA
+ Show Author Affiliations

Sponsoring Organization:
USDOE
Grant/Contract Number:
SC0006863
OSTI ID:
1224251
Journal Information:
Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Vol. 141 Journal Issue: 16; ISSN 0021-9606
Publisher:
American Institute of PhysicsCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 40 works
Citation information provided by
Web of Science

References (35)

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

Similar Records

Assessment of low-scaling approximations to the equation of motion coupled-cluster singles and doubles equations
Journal Article · Tue Oct 28 00:00:00 EDT 2014 · Journal of Chemical Physics · OSTI ID:1224251
+1 more
Complex-scaled equation-of-motion coupled-cluster method with single and double substitutions for autoionizing excited states: Theory, implementation, and examples
Journal Article · Thu Mar 28 00:00:00 EDT 2013 · Journal of Chemical Physics · OSTI ID:1224251
+1 more
Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles
Journal Article · Wed Oct 30 00:00:00 EDT 2019 · Journal of Chemical Physics · OSTI ID:1224251
+1 more

Related Subjects