Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies
Abstract
When vertical energies are excited for a comprehensive test set of about 150 singlet excited states of 28 medium-sized organic molecules computed using two variants of the completely renormalised (CR) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and non-iterative triples, abbreviated as δ-CR-EOMCCSD(T), and the analogous two variants of the newer, left-eigenstate δ-CR-EOMCC(2,3) approach are benchmarked against the previously published CASPT2, CC3, and EOMCCSDT-3 results, as well as the suggested theoretical best estimate (TBE) values. The δ-CR-EOMCC approaches are also used to identify and characterise about 50 additional excited states, including several states having substantial two-electron excitation components, which have not been found in the previous work and which can be used in future benchmark studies. We demonstrated that the non-iterative triples corrections to the EOMCCSD excitation energies defining the relatively inexpensive, single-reference, black-box δ-CR-EOMCC approaches provide significant improvements in the EOMCCSD data, while closely matching the results of the iterative and considerably more expensive CC3 and EOMCCSDT-3 calculations and their CASPT2 and TBE counterparts. It is also shown that the δ-CR-EOMCC methods, especially δ-CR-EOMCC(2,3), are capable of bringing the results of the CC3 and EOMCCSDT-3 calculations to a closer agreement with the CASPT2 and TBE data, demonstrating themore »
- Authors:
-
- Michigan State Univ., East Lansing, MI (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Michigan State Univ., East Lansing, MI (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1287704
- Grant/Contract Number:
- FG02-01ER15228
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Molecular Physics
- Additional Journal Information:
- Journal Volume: 113; Journal Issue: 19-20; Journal ID: ISSN 0026-8976
- Publisher:
- Taylor & Francis
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; equation-of-motion coupled-cluster methods; completely renormalized approaches; non-iterative triples corrections; electronically excited states; benchmarking quantum chemistry methods
Citation Formats
Piecuch, Piotr, Hansen, Jared A., and Ajala, Adeayo O. Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies. United States: N. p., 2015.
Web. doi:10.1080/00268976.2015.1076901.
Piecuch, Piotr, Hansen, Jared A., & Ajala, Adeayo O. Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies. United States. https://doi.org/10.1080/00268976.2015.1076901
Piecuch, Piotr, Hansen, Jared A., and Ajala, Adeayo O. 2015.
"Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies". United States. https://doi.org/10.1080/00268976.2015.1076901. https://www.osti.gov/servlets/purl/1287704.
@article{osti_1287704,
title = {Benchmarking the completely renormalised equation-of-motion coupled-cluster approaches for vertical excitation energies},
author = {Piecuch, Piotr and Hansen, Jared A. and Ajala, Adeayo O.},
abstractNote = {When vertical energies are excited for a comprehensive test set of about 150 singlet excited states of 28 medium-sized organic molecules computed using two variants of the completely renormalised (CR) equation-of-motion (EOM) coupled-cluster (CC) method with singles, doubles, and non-iterative triples, abbreviated as δ-CR-EOMCCSD(T), and the analogous two variants of the newer, left-eigenstate δ-CR-EOMCC(2,3) approach are benchmarked against the previously published CASPT2, CC3, and EOMCCSDT-3 results, as well as the suggested theoretical best estimate (TBE) values. The δ-CR-EOMCC approaches are also used to identify and characterise about 50 additional excited states, including several states having substantial two-electron excitation components, which have not been found in the previous work and which can be used in future benchmark studies. We demonstrated that the non-iterative triples corrections to the EOMCCSD excitation energies defining the relatively inexpensive, single-reference, black-box δ-CR-EOMCC approaches provide significant improvements in the EOMCCSD data, while closely matching the results of the iterative and considerably more expensive CC3 and EOMCCSDT-3 calculations and their CASPT2 and TBE counterparts. It is also shown that the δ-CR-EOMCC methods, especially δ-CR-EOMCC(2,3), are capable of bringing the results of the CC3 and EOMCCSDT-3 calculations to a closer agreement with the CASPT2 and TBE data, demonstrating the utility of the cost-effective δ-CR-EOMCC methods in applications involving molecular electronic spectra. Finally, we show that there may exist a relationship between the magnitude of the triples corrections defining δ-CR-EOMCC approaches and the reduced excitation level diagnostic resulting from EOMCCSD.},
doi = {10.1080/00268976.2015.1076901},
url = {https://www.osti.gov/biblio/1287704},
journal = {Molecular Physics},
issn = {0026-8976},
number = 19-20,
volume = 113,
place = {United States},
year = {Tue Sep 15 00:00:00 EDT 2015},
month = {Tue Sep 15 00:00:00 EDT 2015}
}
Web of Science
Works referenced in this record:
Study of Ion Specific Interactions of Alkali Cations with Dicarboxylate Dianions
journal, February 2012
- Murdachaew, Garold; Valiev, Marat; Kathmann, Shawn M.
- The Journal of Physical Chemistry A, Vol. 116, Issue 9
New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states
journal, January 2004
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 120, Issue 4
Two-dimensional (2+n) resonance enhanced multiphoton ionization of HCl: Photorupture channels via the FΔ21 Rydberg state and ab initio spectra
journal, October 2008
- Kvaran, Ágúst; Wang, Huasheng; Matthiasson, Kristján
- The Journal of Chemical Physics, Vol. 129, Issue 16
Left-eigenstate completely renormalized equation-of-motion coupled-cluster methods: Review of key concepts, extension to excited states of open-shell systems, and comparison with electron-attached and ionized approaches
journal, November 2009
- Piecuch, Piotr; Gour, Jeffrey R.; Włoch, Marta
- International Journal of Quantum Chemistry, Vol. 109, Issue 14
Renormalized CCSD(T) and CCSD(TQ) approaches: Dissociation of the N2 triple bond
journal, October 2000
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 113, Issue 14
The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
journal, March 1987
- Scuseria, Gustavo E.; Scheiner, Andrew C.; Lee, Timothy J.
- The Journal of Chemical Physics, Vol. 86, Issue 5
Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis
journal, March 2001
- Hirata, So; Nooijen, Marcel; Grabowski, Ireneusz
- The Journal of Chemical Physics, Vol. 114, Issue 9
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
Coupled cluster response functions
journal, September 1990
- Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 93, Issue 5
Communication: Existence of the doubly excited state that mediates the photoionization of azulene
journal, May 2013
- Piecuch, Piotr; Hansen, Jared A.; Staedter, David
- The Journal of Chemical Physics, Vol. 138, Issue 20
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
journal, July 2013
- Schapiro, Igor; Sivalingam, Kantharuban; Neese, Frank
- Journal of Chemical Theory and Computation, Vol. 9, Issue 8
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
journal, February 1982
- Purvis, George D.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 76, Issue 4
Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules
journal, June 2005
- Włoch, Marta; Gour, Jeffrey R.; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 122, Issue 21
Assessment of the MP2 Method, along with Several Basis Sets, for the Computation of Interaction Energies of Biologically Relevant Hydrogen Bonded and Dispersion Bound Complexes
journal, August 2007
- Riley, Kevin E.; Hobza, Pavel
- The Journal of Physical Chemistry A, Vol. 111, Issue 33
Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations
journal, July 2006
- Łoch, Marta W.; Lodriguito, Maricris D.; Piecuch†, Piotr
- Molecular Physics, Vol. 104, Issue 13-14
The active-space equation-of-motion coupled-cluster methods for excited electronic states: Full EOMCCSDt
journal, July 2001
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 115, Issue 2
On the vertical excitation energy of cyclopentadiene
journal, September 2004
- Bomble, Yannick J.; Sattelmeyer, Kurt W.; Stanton, John F.
- The Journal of Chemical Physics, Vol. 121, Issue 11
Orthogonally spin-adapted coupled-cluster equations involving singly and doubly excited clusters. Comparison of different procedures for spin-adaptation
journal, October 1989
- Piecuch, Piotr; Paldus, Josef
- International Journal of Quantum Chemistry, Vol. 36, Issue 4
Can a Single-Reference Approach Provide a Balanced Description of Ground and Excited States? A Comparison of the Completely Renormalized Equation-of-Motion Coupled-Cluster Method with Multireference Quasidegenerate Perturbation Theory near a Conical Intersection and along a Photodissociation Coordinate in Ammonia
journal, December 2005
- Nangia, Shikha; Truhlar, Donald G.; McGuire, Michael J.
- The Journal of Physical Chemistry A, Vol. 109, Issue 51
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
Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene
journal, June 2014
- Hu, Han-Shi; Bhaskaran-Nair, Kiran; Aprà, Edoardo
- The Journal of Physical Chemistry A, Vol. 118, Issue 39
A combination of Kohn–Sham density functional theory and multi-reference configuration interaction methods
journal, October 1999
- Grimme, Stefan; Waletzke, Mirko
- The Journal of Chemical Physics, Vol. 111, Issue 13
Active-space coupled-cluster methods
journal, November 2010
- Piecuch, Piotr
- Molecular Physics, Vol. 108, Issue 21-23
Reliable modeling of the electronic spectra of realistic uranium complexes
journal, July 2013
- Tecmer, Paweł; Govind, Niranjan; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 139, Issue 3
Ab initio study of a biradical radiationless decay channel of the lowest excited electronic state of cytosine and its derivatives
journal, August 2005
- Zgierski, Marek Z.; Patchkovskii, Serguei; Lim, Edward C.
- The Journal of Chemical Physics, Vol. 123, Issue 8
The photoisomerization of 11- cis -retinal protonated schiff base in gas phase: Insight from spin-flip density functional theory
journal, November 2013
- Zhou, Panwang; Liu, Jianyong; Han, Keli
- Journal of Computational Chemistry, Vol. 35, Issue 2
Correlation problems in atomic and molecular systems III. Rederivation of the coupled-pair many-electron theory using the traditional quantum chemical methodst
journal, July 1971
- ?i?ek, J.; Paldus, J.
- International Journal of Quantum Chemistry, Vol. 5, Issue 4
Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model
journal, September 1982
- Ruedenberg, Klaus; Schmidt, Michael W.; Gilbert, Mary M.
- Chemical Physics, Vol. 71, Issue 1
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
Time‐dependent coupled cluster approach: Excitation energy calculation using an orthogonally spin‐adapted formalism
journal, August 1986
- Takahashi, M.; Paldus, J.
- The Journal of Chemical Physics, Vol. 85, Issue 3
Gaussian‐1 theory: A general procedure for prediction of molecular energies
journal, May 1989
- Pople, John A.; Head‐Gordon, Martin; Fox, Douglas J.
- The Journal of Chemical Physics, Vol. 90, Issue 10
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
journal, May 2000
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 112, Issue 17
Perturbative corrections to the equation-of-motion spin–flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals
journal, February 2002
- Krylov, Anna I.; Sherrill, C. David
- The Journal of Chemical Physics, Vol. 116, Issue 8
Comparison of the completely renormalized equation-of-motion coupled-cluster and Quantum Monte Carlo results for the low-lying electronic states of methylene
journal, October 2010
- Gour, Jeffrey R.; Piecuch, Piotr; Włoch, Marta
- Molecular Physics, Vol. 108, Issue 19-20
S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
journal, July 2011
- Řezáč, Jan; Riley, Kevin E.; Hobza, Pavel
- Journal of Chemical Theory and Computation, Vol. 7, Issue 8
Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics
journal, December 2006
- Zheng, Jingjing; Zhao, Yan; Truhlar, Donald G.
- Journal of Chemical Theory and Computation, Vol. 3, Issue 2
Progress in Time-Dependent Density-Functional Theory
journal, May 2012
- Casida, M. E.; Huix-Rotllant, M.
- Annual Review of Physical Chemistry, Vol. 63, Issue 1
Asymptotic Extrapolation Scheme for Large-Scale Calculations with Hybrid Coupled Cluster and Molecular Dynamics Simulations
journal, December 2006
- Kowalski, Karol; Valiev, Marat
- The Journal of Physical Chemistry A, Vol. 110, Issue 48
Higher-order equation-of-motion coupled-cluster methods
journal, January 2004
- Hirata, So
- The Journal of Chemical Physics, Vol. 121, Issue 1
The XΣg+1, BΔg1, and B′Σg+1 states of C2: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks
journal, March 2005
- Sherrill, C. David; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 122, Issue 12
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
journal, October 2002
- Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. O.
- International Reviews in Physical Chemistry, Vol. 21, Issue 4
Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO 2 Cl 4 2−
journal, August 2012
- Dau, Phuong Diem; Su, Jing; Liu, Hong-Tao
- The Journal of Chemical Physics, Vol. 137, Issue 6
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
journal, November 1997
- Nooijen, Marcel; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 107, Issue 17
“Mindless” DFT Benchmarking
journal, March 2009
- Korth, Martin; Grimme, Stefan
- Journal of Chemical Theory and Computation, Vol. 5, Issue 4
Active Thermochemical Tables: thermochemistry for the 21st century
journal, January 2005
- Ruscic, Branko; Pinzon, Reinhardt E.; Laszewski, Gregor von
- Journal of Physics: Conference Series, Vol. 16
The linked singles and doubles model: An approximate theory of electron correlation based on the coupled‐cluster ansatz
journal, October 1982
- Cullen, John M.; Zerner, Michael C.
- The Journal of Chemical Physics, Vol. 77, Issue 8
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
journal, September 2008
- Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 129, Issue 10
Performance of the completely renormalized equation-of-motion coupled-cluster method in calculations of excited-state potential cuts of water
journal, July 2014
- Lutz, Jesse J.; Piecuch, Piotr
- Computational and Theoretical Chemistry, Vol. 1040-1041
An exploration of electronic structure and nuclear dynamics in tropolone: II. The à B12 (π∗π) excited state
journal, April 2009
- Burns, Lori A.; Murdock, Daniel; Vaccaro, Patrick H.
- The Journal of Chemical Physics, Vol. 130, Issue 14
The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal, December 1989
- Geertsen, Jan; Rittby, Magnus; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 164, Issue 1
A new method for excited states: Similarity transformed equation-of-motion coupled-cluster theory
journal, April 1997
- Nooijen, Marcel; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 106, Issue 15
Coupled cluster calculations on TiO 2 nanoclusters
journal, August 2013
- Berardo, Enrico; Hu, Han-Shi; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 139, Issue 6
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states
journal, July 2004
- Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.
- Theoretical Chemistry Accounts, Vol. 112, Issue 5-6
Absorption Spectrum of OH Radical in Water
journal, December 2008
- Chipman, Daniel M.
- The Journal of Physical Chemistry A, Vol. 112, Issue 51
Low valency in lanthanides: A theoretical study of NdF and LuF
journal, June 2014
- Schoendorff, George; Wilson, Angela K.
- The Journal of Chemical Physics, Vol. 140, Issue 22
Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds
journal, August 2013
- Zhang, Wenjing; Truhlar, Donald G.; Tang, Mingsheng
- Journal of Chemical Theory and Computation, Vol. 9, Issue 9
The active-space equation-of-motion coupled-cluster methods for excited electronic states: The EOMCCSDt approach
journal, November 2000
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 113, Issue 19
Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods
journal, August 1996
- Watts, John D.; Bartlett, Rodney J.
- Chemical Physics Letters, Vol. 258, Issue 5-6
Calculation of excited-state properties using general coupled-cluster and configuration-interaction models
journal, November 2004
- Kállay, Mihály; Gauss, Jürgen
- The Journal of Chemical Physics, Vol. 121, Issue 19
n -electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants
journal, November 2002
- Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
- The Journal of Chemical Physics, Vol. 117, Issue 20
State‐selective multireference coupled‐cluster theory employing the single‐reference formalism: Implementation and application to the H 8 model system
journal, April 1994
- Piecuch, Piotr; Adamowicz, Ludwik
- The Journal of Chemical Physics, Vol. 100, Issue 8
Benchmarking for Perturbative Triple-Excitations in EE-EOM-CC Methods
journal, March 2013
- Watson, Thomas J.; Lotrich, Victor F.; Szalay, Peter G.
- The Journal of Physical Chemistry A, Vol. 117, Issue 12
Photoelectron spectroscopy and theoretical studies of gaseous uranium hexachlorides in different oxidation states: UCl6q− (q = 0–2)
journal, April 2015
- Su, Jing; Dau, Phuong D.; Liu, Hong-Tao
- The Journal of Chemical Physics, Vol. 142, Issue 13
EOMCC, MRPT, and TDDFT Studies of Charge Transfer Processes in Mixed-Valence Compounds: Application to the Spiro Molecule †
journal, August 2010
- Glaesemann, Kurt R.; Govind, Niranjan; Krishnamoorthy, Sriram
- The Journal of Physical Chemistry A, Vol. 114, Issue 33
Response functions in the CC3 iterative triple excitation model
journal, November 1995
- Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 103, Issue 17
A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism
journal, August 1993
- Piecuch, Piotr; Oliphant, Nevin; Adamowicz, Ludwik
- The Journal of Chemical Physics, Vol. 99, Issue 3
Extension of the method of moments of coupled-cluster equations to excited states: The triples and quadruples corrections to the equation-of-motion coupled-cluster singles and doubles energies
journal, May 2002
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 116, Issue 17
Correlation Problems in Atomic and Molecular Systems. IV. Extended Coupled-Pair Many-Electron Theory and Its Application to the B Molecule
journal, January 1972
- Paldus, J.; Čížek, J.; Shavitt, I.
- Physical Review A, Vol. 5, Issue 1
Assessment of Gaussian-2 and density functional theories for the computation of ionization potentials and electron affinities
journal, July 1998
- Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
- The Journal of Chemical Physics, Vol. 109, Issue 1
Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results
journal, October 2001
- Kowalski, Karol; Piecuch, Piotr
- Chemical Physics Letters, Vol. 347, Issue 1-3
Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory
journal, June 1996
- Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
- Chemical Physics Letters, Vol. 256, Issue 1-2
Solvent Induced Shifts in the UV Spectrum of Amides
journal, May 2013
- De Silva, Nuwan; Willow, Soohaeng Y.; Gordon, Mark S.
- The Journal of Physical Chemistry A, Vol. 117, Issue 46
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
journal, September 2002
- Slipchenko, Lyudmila V.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 117, Issue 10
Calculation of One- and Two-Photon Absorption Spectra of Thiolated Gold Nanoclusters using Time-Dependent Density Functional Theory
journal, August 2010
- Day, Paul N.; Nguyen, Kiet A.; Pachter, Ruth
- Journal of Chemical Theory and Computation, Vol. 6, Issue 9
On the Origin of the Ultrafast Internal Conversion of Electronically Excited Pyrimidine Bases
journal, October 2005
- Zgierski, Marek Z.; Patchkovskii, Serguei; Fujiwara, Takashige
- The Journal of Physical Chemistry A, Vol. 109, Issue 42
Observation and investigation of the uranyl tetrafluoride dianion (UO2F42−) and its solvation complexes with water and acetonitrile
journal, January 2012
- Dau, Phuong Diem; Su, Jing; Liu, Hong-Tao
- Chemical Science, Vol. 3, Issue 4
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
journal, March 1972
- Hehre, W. J.; Ditchfield, R.; Pople, J. A.
- The Journal of Chemical Physics, Vol. 56, Issue 5, p. 2257-2261
Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc–porphyrin in aqueous solution
journal, June 2008
- Fan, Peng-Dong; Valiev, M.; Kowalski, K.
- Chemical Physics Letters, Vol. 458, Issue 1-3
Biradical radiationless decay channel in adenine and its derivatives
journal, February 2007
- Zgierski, Marek Z.; Patchkovskii, Serguei; Lim, Edward C.
- Canadian Journal of Chemistry, Vol. 85, Issue 2
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
journal, May 2011
- Fradelos, Georgios; Lutz, Jesse J.; Wesołowski, Tomasz A.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 6
Electronic excitation energies of pyrimidine studied using coupled cluster response theory
journal, January 2001
- Öhrn, Anders; Christiansen, Ove
- Physical Chemistry Chemical Physics, Vol. 3, Issue 5
New type of noniterative energy corrections for excited electronic states: Extension of the method of moments of coupled-cluster equations to the equation-of-motion coupled-cluster formalism
journal, August 2001
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 115, Issue 7
The state-selective coupled cluster method for quasi-degenerate electronic states
journal, May 1998
- Adamowicz, Ludwik; Piecuch, Piotr; Ghose, Keya B.
- Molecular Physics, Vol. 94, Issue 1
Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
journal, November 2001
- Kucharski, Stanisław A.; Włoch, Marta; Musiał, Monika
- The Journal of Chemical Physics, Vol. 115, Issue 18
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
Stretching of hydrogen-bonded OH in the lowest singlet excited electronic state of water dimer
journal, January 2006
- Chipman, Daniel M.
- The Journal of Chemical Physics, Vol. 124, Issue 4
Perturbative triple excitation corrections to coupled cluster singles and doubles excitation energies
journal, July 1996
- Christiansen, Ove; Koch, Henrik; Jo/rgensen, Poul
- The Journal of Chemical Physics, Vol. 105, Issue 4
Active-space coupled-cluster study of electronic states of Be3
journal, August 2005
- Kowalski, Karol; Hirata, So; Włoch, Marta
- The Journal of Chemical Physics, Vol. 123, Issue 7
Extension of the Renormalized Coupled-Cluster Methods Exploiting Left Eigenstates of the Similarity-Transformed Hamiltonian to Open-Shell Systems: A Benchmark Study †
journal, November 2007
- Włoch, Marta; Gour, Jeffrey R.; Piecuch, Piotr
- The Journal of Physical Chemistry A, Vol. 111, Issue 44
Reaction pathways and excited states in H2O2+OH→HO2+H2O: A new ab initio investigation
journal, August 2007
- Ginovska, Bojana; Camaioni, Donald M.; Dupuis, Michel
- The Journal of Chemical Physics, Vol. 127, Issue 8
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited †
journal, November 2004
- Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L.
- The Journal of Physical Chemistry A, Vol. 108, Issue 45
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism
journal, June 1979
- Mukherjee, D.; Mukherjee, P. K.
- Chemical Physics, Vol. 39, Issue 3
Shifts in Excitation Energies Induced by Hydrogen Bonding: A Comparison of the Embedding and Supermolecular Time-Dependent Density Functional Theory Calculations with the Equation-of-Motion Coupled-Cluster Results
book, September 2011
- Fradelos, Georgios; Lutz, Jesse J.; Wesołowski, Tomasz A.
- Advances in the Theory of Quantum Systems in Chemistry and Physics
Assessment of Gaussian-3 and density-functional theories on the G3/05 test set of experimental energies
journal, September 2005
- Curtiss, Larry A.; Redfern, Paul C.; Raghavachari, Krishnan
- The Journal of Chemical Physics, Vol. 123, Issue 12
The implementation of the multireference coupled‐cluster method based on the single‐reference formalism
journal, March 1992
- Oliphant, Nevin; Adamowicz, Ludwik
- The Journal of Chemical Physics, Vol. 96, Issue 5
Introduction of n -electron valence states for multireference perturbation theory
journal, June 2001
- Angeli, C.; Cimiraglia, R.; Evangelisti, S.
- The Journal of Chemical Physics, Vol. 114, Issue 23
Second‐order perturbation theory with a complete active space self‐consistent field reference function
journal, January 1992
- Andersson, Kerstin; Malmqvist, Per‐Åke; Roos, Björn O.
- The Journal of Chemical Physics, Vol. 96, Issue 2
Excitation energies of BH, CH2 and Ne in full configuration interaction and the hierarchy CCS, CC2, CCSD and CC3 of coupled cluster models
journal, September 1995
- Koch, Henrik; Christiansen, Ove; Jørgensen, Poul
- Chemical Physics Letters, Vol. 244, Issue 1-2
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
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
Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems
journal, June 2011
- Kowalski, K.; Olson, R. M.; Krishnamoorthy, S.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 7
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
journal, August 1992
- Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart
- The Journal of Chemical Physics, Vol. 97, Issue 4
Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
journal, February 2006
- Piecuch, Piotr; Włoch, Marta; Gour, Jeffrey R.
- Chemical Physics Letters, Vol. 418, Issue 4-6
Anharmonic vibrational state calculations in the electronic excited states studied by time-dependent density functional theory
journal, February 2007
- Tokura, Seiken; Yagi, Kiyoshi; Tsuneda, Takao
- Chemical Physics Letters, Vol. 436, Issue 1-3
Multireference perturbation configuration interaction V. Third-order energy contributions in the M�ller?Plesset and Epstein?Nesbet partitions
journal, May 2002
- Angeli, Celestino; Cimiraglia, Renzo
- Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 107, Issue 5
Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states
journal, June 2007
- Shiozaki, Toru; Hirao, Kimihiko; Hirata, So
- The Journal of Chemical Physics, Vol. 126, Issue 24
Experimental and Theoretical UV Characterizations of Acetylacetone and Its Isomers
journal, March 2006
- Coussan, S.; Ferro, Y.; Trivella, A.
- The Journal of Physical Chemistry A, Vol. 110, Issue 11
A Joint Photoelectron Spectroscopy and Theoretical Study on the Electronic Structure of UCl 5 − and UCl 5
journal, July 2013
- Su, Jing; Dau, Phuong Diem; Xu, Chao-Fei
- Chemistry - An Asian Journal, Vol. 8, Issue 10
Vibrationally Resolved Decay Width of Interatomic Coulombic Decay in HeNe
journal, December 2013
- Trinter, F.; Williams, J. B.; Weller, M.
- Physical Review Letters, Vol. 111, Issue 23
Performance of the EOMIP-CCSD(2) Method for Determining the Structure and Properties of Doublet Radicals: A Benchmark Investigation
journal, September 2013
- Dutta, Achintya Kumar; Vaval, Nayana; Pal, Sourav
- Journal of Chemical Theory and Computation, Vol. 9, Issue 10
Basis set effects on coupled cluster benchmarks of electronically excited states: CC3, CCSDR(3) and CC2
journal, February 2010
- Silva-Junior, Mario R.; Sauer, Stephan P. A.; Schreiber, Marko
- Molecular Physics, Vol. 108, Issue 3-4
Multireference coupled‐cluster method using a single‐reference formalism
journal, January 1991
- Oliphant, Nevin; Adamowicz, Ludwik
- The Journal of Chemical Physics, Vol. 94, Issue 2
Noniterative Coupled-Cluster Methods for Excited Electronic States
book, January 2006
- Piecuch, Piotr; Loch, Marta; Lodriguito, Maricris
- Recent Advances in the Theory of Chemical and Physical Systems
General atomic and molecular electronic structure system
journal, November 1993
- Schmidt, Michael W.; Baldridge, Kim K.; Boatz, Jerry A.
- Journal of Computational Chemistry, Vol. 14, Issue 11, p. 1347-1363
Benchmarks for Electronically Excited States: A Comparison of Noniterative and Iterative Triples Corrections in Linear Response Coupled Cluster Methods: CCSDR(3) versus CC3
journal, February 2009
- Sauer, Stephan P. A.; Schreiber, Marko; Silva-Junior, Mario R.
- Journal of Chemical Theory and Computation, Vol. 5, Issue 3
Coupled cluster approach to the single-particle Green's function
journal, March 1992
- Nooijen, Marcel; Snijders, Jaap G.
- International Journal of Quantum Chemistry, Vol. 44, Issue S26
Probing the Electronic Structure and Chemical Bonding in Tricoordinate Uranyl Complexes UO 2 X 3 – (X = F, Cl, Br, I): Competition between Coulomb Repulsion and U–X Bonding
journal, May 2013
- Su, Jing; Dau, Phuong Diem; Qiu, Yi-Heng
- Inorganic Chemistry, Vol. 52, Issue 11
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
journal, December 2005
- Piecuch, Piotr; Włoch, Marta
- The Journal of Chemical Physics, Vol. 123, Issue 22
Hybrid coupled cluster and molecular dynamics approach: Application to the excitation spectrum of cytosine in the native DNA environment
journal, December 2006
- Valiev, Marat; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 125, Issue 21
Computing coupled-cluster wave functions with arbitrary excitations
journal, July 2000
- Kállay, Mihály; Surján, Péter R.
- The Journal of Chemical Physics, Vol. 113, Issue 4
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics †
journal, December 2008
- Karton, Amir; Tarnopolsky, Alex; Lamère, Jean-François
- The Journal of Physical Chemistry A, Vol. 112, Issue 50
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
journal, July 2000
- Kowalski, Karol; Piecuch, Piotr
- The Journal of Chemical Physics, Vol. 113, Issue 1
A generalization of the state-specific complete-active-space coupled-cluster method for calculating electronic excited states
journal, February 2008
- Lyakh, Dmitry I.; Ivanov, Vladimir V.; Adamowicz, Ludwik
- The Journal of Chemical Physics, Vol. 128, Issue 7
Benchmarks of electronically excited states: Basis set effects on CASPT2 results
journal, November 2010
- Silva-Junior, Mario R.; Schreiber, Marko; Sauer, Stephan P. A.
- The Journal of Chemical Physics, Vol. 133, Issue 17
Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods
journal, June 2012
- Shen, Jun; Piecuch, Piotr
- Chemical Physics, Vol. 401
Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
journal, June 1991
- Curtiss, Larry A.; Raghavachari, Krishnan; Trucks, Gary W.
- The Journal of Chemical Physics, Vol. 94, Issue 11
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
Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces
journal, May 2009
- Kowalski, Karol
- The Journal of Chemical Physics, Vol. 130, Issue 19
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
journal, January 1997
- Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C.
- The Journal of Chemical Physics, Vol. 106, Issue 3
A dressing for the matrix elements of the singles and doubles equation‐of‐motion coupled‐cluster method that recovers additive separability of excitation energies
journal, May 1995
- Meissner, Leszek; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 102, Issue 19
Electronic structure of the S 1 state in methylcobalamin: Insight from CASSCF/MC-XQDPT2, EOM-CCSD, and TD-DFT calculations
journal, January 2013
- Kornobis, Karina; Kumar, Neeraj; Lodowski, Piotr
- Journal of Computational Chemistry, Vol. 34, Issue 12
Coupled-cluster methods with internal and semi-internal triply excited clusters: Vibrational spectrum of the HF molecule
journal, October 1999
- Piecuch, Piotr; Kucharski, Stanisław A.; Špirko, Vladimir
- The Journal of Chemical Physics, Vol. 111, Issue 15
Second-order perturbation theory with a CASSCF reference function
journal, July 1990
- Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
journal, December 2002
- Piecuch, Piotr; Kucharski, Stanisław A.; Kowalski, Karol
- Computer Physics Communications, Vol. 149, Issue 2
Coupled-cluster dynamic polarizabilities including triple excitations
journal, June 2008
- Hammond, Jeff R.; de Jong, Wibe A.; Kowalski, Karol
- The Journal of Chemical Physics, Vol. 128, Issue 22
Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO
journal, October 2011
- Lopata, K.; Reslan, R.; Kowalska, M.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 11
Coupled cluster Green's function method: Working equations and applications
journal, October 1993
- Nooijen, Marcel; Snijders, Jaap G.
- International Journal of Quantum Chemistry, Vol. 48, Issue 1
On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
journal, December 1966
- Čížek, Jiří
- The Journal of Chemical Physics, Vol. 45, Issue 11
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
A noniterative perturbative triples correction for the spin-flipping and spin-conserving equation-of-motion coupled-cluster methods with single and double substitutions
journal, November 2008
- Manohar, Prashant U.; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 129, Issue 19
Coupled-cluster methods with internal and semi-internal triply and quadruply excited clusters: CCSDt and CCSDtq approaches
journal, April 1999
- Piecuch, Piotr; Kucharski, Stanisław A.; Bartlett, Rodney J.
- The Journal of Chemical Physics, Vol. 110, Issue 13
Optimizing Conical Intersections without Derivative Coupling Vectors: Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2) †
journal, January 2008
- Levine, Benjamin G.; Coe, Joshua D.; Martínez, Todd J.
- The Journal of Physical Chemistry B, Vol. 112, Issue 2
Similarity transformed equation of motion coupled cluster theory revisited: a benchmark study of valence excited states
journal, October 2013
- Sous, J.; Goel, P.; Nooijen, M.
- Molecular Physics, Vol. 112, Issue 5-6
Theoretical Studies on the Photoelectron and Absorption Spectra of MnO 4 – and TcO 4 –
journal, August 2013
- Su, Jing; Xu, Wen-Hua; Xu, Chao-Fei
- Inorganic Chemistry, Vol. 52, Issue 17
Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods
journal, March 2009
- Govind, N.; Sushko, P. V.; Hess, W. P.
- Chemical Physics Letters, Vol. 470, Issue 4-6
Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer
journal, April 2010
- Kowalski, Karol; Krishnamoorthy, Sriram; Villa, Oreste
- The Journal of Chemical Physics, Vol. 132, Issue 15
N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
journal, December 2001
- Angeli, Celestino; Cimiraglia, Renzo; Malrieu, Jean-Paul
- Chemical Physics Letters, Vol. 350, Issue 3-4
The second-order approximate coupled cluster singles and doubles model CC2
journal, September 1995
- Christiansen, Ove; Koch, Henrik; Jørgensen, Poul
- Chemical Physics Letters, Vol. 243, Issue 5-6
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Vibrationally Resolved Decay Width of Interatomic Coulombic Decay in HeNe
text, January 2013
- Trinter, F.; Williams, J. B.; Weller, M.
- arXiv
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