Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Benchmarking the semi-stochastic CC( P ; Q ) approach for singlet–triplet gaps in biradicals

Abstract

We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC(P;Q) framework is merged with the stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)]. In this work, we investigate the ability of the semi-stochastic CC(P;Q) methodology to recover the CCSDT energies of the lowest singlet and triplet states and the corresponding singlet–triplet gaps of biradical systems using methylene, (HFH)−, cyclobutadiene, cyclopentadienyl cation, and trimethylenemethane as examples.

Authors:
ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo; ORCiD logo
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1890751
Grant/Contract Number:  
FG02-01ER15228
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 157 Journal Issue: 13; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Chakraborty, Arnab, Yuwono, Stephen H., Deustua, J. Emiliano, Shen, Jun, and Piecuch, Piotr. Benchmarking the semi-stochastic CC( P ; Q ) approach for singlet–triplet gaps in biradicals. United States: N. p., 2022. Web. doi:10.1063/5.0100165.
Copy to clipboard
Chakraborty, Arnab, Yuwono, Stephen H., Deustua, J. Emiliano, Shen, Jun, & Piecuch, Piotr. Benchmarking the semi-stochastic CC( P ; Q ) approach for singlet–triplet gaps in biradicals. United States. https://doi.org/10.1063/5.0100165
Copy to clipboard
Chakraborty, Arnab, Yuwono, Stephen H., Deustua, J. Emiliano, Shen, Jun, and Piecuch, Piotr. Mon . "Benchmarking the semi-stochastic CC( P ; Q ) approach for singlet–triplet gaps in biradicals". United States. https://doi.org/10.1063/5.0100165.
Copy to clipboard
@article{osti_1890751,
title = {Benchmarking the semi-stochastic CC( P ; Q ) approach for singlet–triplet gaps in biradicals},
author = {Chakraborty, Arnab and Yuwono, Stephen H. and Deustua, J. Emiliano and Shen, Jun and Piecuch, Piotr},
abstractNote = {We recently proposed a semi-stochastic approach to converging high-level coupled-cluster (CC) energetics, such as those obtained in the CC calculations with singles, doubles, and triples (CCSDT), in which the deterministic CC(P;Q) framework is merged with the stochastic configuration interaction Quantum Monte Carlo propagations [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)]. In this work, we investigate the ability of the semi-stochastic CC(P;Q) methodology to recover the CCSDT energies of the lowest singlet and triplet states and the corresponding singlet–triplet gaps of biradical systems using methylene, (HFH)−, cyclobutadiene, cyclopentadienyl cation, and trimethylenemethane as examples.},
doi = {10.1063/5.0100165},
journal = {Journal of Chemical Physics},
number = 13,
volume = 157,
place = {United States},
year = {Mon Oct 03 00:00:00 EDT 2022},
month = {Mon Oct 03 00:00:00 EDT 2022}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Accepted Manuscript (Publisher)
Publisher's Version of Record
https://doi.org/10.1063/5.0100165
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
journal, February 2016

  • Spencer, James S.; Thom, Alex J. W.
  • The Journal of Chemical Physics, Vol. 144, Issue 8
  • DOI: 10.1063/1.4942173

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods
journal, November 2008

  • Li, Xiangzhu; Paldus, Josef
  • The Journal of Chemical Physics, Vol. 129, Issue 17
  • DOI: 10.1063/1.2999560

A study of 1A1-3B1 separation in CH2 using orthogonally spin-adapted state-universal and state-specific coupled-cluster methods
journal, July 1994

Multireference coupled-cluster theory: The easy way
journal, March 2011

  • Musiał, Monika; Perera, Ajith; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 134, Issue 11
  • DOI: 10.1063/1.3567115

De-perturbative corrections for charge-stabilized double ionization potential equation-of-motion coupled-cluster method
journal, June 2012

  • Kuś, Tomasz; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 136, Issue 24
  • DOI: 10.1063/1.4730296

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
  • DOI: 10.1063/1.1346578

Combined coupled-cluster and many-body perturbation theories
journal, January 2004

  • Hirata, So; Fan, Peng-Dong; Auer, Alexander A.
  • The Journal of Chemical Physics, Vol. 121, Issue 24
  • DOI: 10.1063/1.1814932

Equilibrium geometry of trimethylenemethane and the absence of an adjacent secondary minimum on the triplet potential energy surface
journal, March 1978

  • Hood, Diane M.; Pitzer, Russell M.; Schaefer, Henry F.
  • Journal of the American Chemical Society, Vol. 100, Issue 7
  • DOI: 10.1021/ja00475a041

Single-Root Multireference Brillouin–Wigner Perturbative Approach to Excitation Energies
journal, January 2021

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

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
  • DOI: 10.1063/1.443164

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
  • DOI: 10.1080/00268970600659586

Combining active-space coupled-cluster approaches with moment energy corrections via the CC( P ; Q ) methodology: connected quadruple excitations
journal, January 2017

Trimethylenemethane
journal, June 1966

  • Dowd, Paul
  • Journal of the American Chemical Society, Vol. 88, Issue 11
  • DOI: 10.1021/ja00963a039

Erratum: “Perturbative corrections to coupled-cluster and equation-of-motion coupled-cluster energies: A determinantal analysis” [J. Chem. Phys. 114, 3919 (2001)]
journal, August 2001

  • Hirata, So; Nooijen, Marcel; Grabowski, Ireneusz
  • The Journal of Chemical Physics, Vol. 115, Issue 8
  • DOI: 10.1063/1.1388549

Charge Transfer Processes in OPV Materials as Revealed by EPR Spectroscopy
journal, March 2017

Diradicals
journal, July 2013

Diradical Character View of Singlet Fission
journal, December 2011

  • Minami, Takuya; Nakano, Masayoshi
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 2
  • DOI: 10.1021/jz2015346

Relativistic corrections for methylene
journal, December 1980

An ab initio determination of 1A1-3B1 energy gap in CH2 using orthogonally spin-adapted state-universal and state-specific coupled-cluster methods
journal, December 1994

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
  • DOI: 10.1063/1.2031207

The Validity of the "Diradical" Hypothesis: Direct Femtoscond Studies of the Transition-State Structures
journal, November 1994

Singlet–Triplet Gaps through Incremental Full Configuration Interaction
journal, June 2017

A new implementation of the full CCSDT model for molecular electronic structure
journal, November 1988

The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
journal, April 1986

  • Handy, Nicholas C.; Yamaguchi, Yukio; Schaefer, Henry F.
  • The Journal of Chemical Physics, Vol. 84, Issue 8
  • DOI: 10.1063/1.450020

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals
journal, November 2008

  • Demel, Ondřej; Shamasundar, K. R.; Kong, Liguo
  • The Journal of Physical Chemistry A, Vol. 112, Issue 46
  • DOI: 10.1021/jp800577q

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
  • DOI: 10.1063/1.451241

Multireference perturbation theory with improved virtual orbitals for radicals: More degeneracies, more problems
journal, November 2018

  • Sinha Ray, Suvonil; Manna, Shovan; Ghosh, Anirban
  • International Journal of Quantum Chemistry, Vol. 119, Issue 4
  • DOI: 10.1002/qua.25776

Higher-order equation-of-motion coupled-cluster methods
journal, January 2004

  • Hirata, So
  • The Journal of Chemical Physics, Vol. 121, Issue 1
  • DOI: 10.1063/1.1753556

RHF and two-configuration SCF calculations are inappropriate for conjugated diradicals
journal, January 1982

Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
journal, March 2019

  • Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun
  • The Journal of Chemical Physics, Vol. 150, Issue 11
  • DOI: 10.1063/1.5090346

The equation-of-motion coupled-cluster method: Excitation energies of Be and CO
journal, December 1989

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
  • DOI: 10.1063/1.474000

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
  • DOI: 10.1007/s00214-004-0567-2

Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
journal, January 2010

  • Cleland, Deidre; Booth, George H.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 132, Issue 4
  • DOI: 10.1063/1.3302277

Biorthogonal method of moments of coupled-cluster equations: Alternative derivation, further considerations, and application to a model magnetic system
journal, January 2008

  • Piecuch, Piotr; Gour, Jeffrey R.; Włoch, Marta
  • International Journal of Quantum Chemistry, Vol. 108, Issue 12
  • DOI: 10.1002/qua.21745

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
  • DOI: 10.1063/1.466179

Excited-state potential energy curves of CH+: a comparison of the EOMCCSDt and full EOMCCSDT results
journal, October 2001

Theoretical studies of diradicals containing four .pi. electrons
journal, March 1981

  • Borden, Weston Thatcher; Davidson, Ernest R.
  • Accounts of Chemical Research, Vol. 14, Issue 3
  • DOI: 10.1021/ar00063a002

Light Harvesting for Organic Photovoltaics
journal, March 2016

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
  • DOI: 10.1021/ct200101x

The full CCSDT model for molecular electronic structure
journal, June 1987

  • Noga, Jozef; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 86, Issue 12
  • DOI: 10.1063/1.452353

Erratum: The full CCSDT model for molecular electronic structure [J. Chem. Phys. 8 6 , 7041 (1987)]
journal, September 1988

  • Noga, J.; Bartlett, R. J.
  • The Journal of Chemical Physics, Vol. 89, Issue 5
  • DOI: 10.1063/1.455742

Improving upon CCSD(T): ΛCCSD(T). I. Potential energy surfaces
journal, January 2008

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 128, Issue 4
  • DOI: 10.1063/1.2830236

Improving upon CCSD(T): ΛCCSD(T). II. Stationary formulation and derivatives
journal, January 2008

  • Taube, Andrew G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 128, Issue 4
  • DOI: 10.1063/1.2830237

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
  • DOI: 10.1080/002689798168510

Ground state spin of some molecules with unusual hückel molecular orbital degeneracy
journal, January 1991

A multireference coupled‐cluster study of the ground state and lowest excited states of cyclobutadiene
journal, November 1994

  • Balková, A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 101, Issue 10
  • DOI: 10.1063/1.468025

Trimethylenemethane. Comparison of Multiconfiguration Self-Consistent Field and Density Functional Methods for a Non-Kekulé Hydrocarbon
journal, January 1996

  • Cramer, Christopher J.; Smith, Bradley A.
  • The Journal of Physical Chemistry, Vol. 100, Issue 23
  • DOI: 10.1021/jp953697x

Interplay between magnetism and conductivity derived from spin-polarized donor radicals
journal, January 2011

  • Sugawara, Tadashi; Komatsu, Hideji; Suzuki, Kentaro
  • Chemical Society Reviews, Vol. 40, Issue 6
  • DOI: 10.1039/c0cs00157k

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

  • Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 90, Issue 2
  • DOI: 10.1063/1.456153

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
  • DOI: 10.1063/1.461878

The coupled‐cluster single, double, triple, and quadruple excitation method
journal, September 1992

  • Kucharski, Stanislaw A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.463930

Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study
journal, August 2006

  • Eckert-Maksić, Mirjana; Vazdar, Mario; Barbatti, Mario
  • The Journal of Chemical Physics, Vol. 125, Issue 6
  • DOI: 10.1063/1.2222366

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry: Multiconfiguration second-order perturbation theory
journal, November 2011

  • Roca-Sanjuán, Daniel; Aquilante, Francesco; Lindh, Roland
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
  • DOI: 10.1002/wcms.97

Stochastic coupled cluster theory: Efficient sampling of the coupled cluster expansion
journal, September 2017

  • Scott, Charles J. C.; Thom, Alex J. W.
  • The Journal of Chemical Physics, Vol. 147, Issue 12
  • DOI: 10.1063/1.4991795

High-level coupled-cluster energetics by Monte Carlo sampling and moment expansions: Further details and comparisons
journal, March 2021

  • Deustua, J. Emiliano; Shen, Jun; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 154, Issue 12
  • DOI: 10.1063/5.0045468

Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of higher‐order static properties
journal, June 1996

  • Kondo, A. E.; Piecuch, P.; Paldus, J.
  • The Journal of Chemical Physics, Vol. 104, Issue 21
  • DOI: 10.1063/1.471546

Single-reference, size-extensive, non-iterative coupled-cluster approaches to bond breaking and biradicals
journal, February 2006

Application of the coupled-cluster CC( P ; Q ) approaches to the magnesium dimer
journal, January 2019

Photoelectron Spectroscopy of the Trimethylene- methane Negative Ion. The Singlet−Triplet Splitting of Trimethylenemethane †
journal, January 1996

  • Wenthold, Paul G.; Hu, Jun; Squires, Robert R.
  • Journal of the American Chemical Society, Vol. 118, Issue 2
  • DOI: 10.1021/ja9532547

Singlet-triplet energy separation and barrier for ring closure for trimethylenemethane and its complexes
journal, June 1996

Equation-of-motion coupled cluster perturbation theory revisited
journal, May 2014

  • Eriksen, Janus J.; Jørgensen, Poul; Olsen, Jeppe
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4873138

Organic transition states. II. Methylenecyclopropane rearrangement. Two-step diradical pathway with a secondary minimum
journal, June 1974

  • Hehre, W. J.; Salem, L.; Willcott, M. R.
  • Journal of the American Chemical Society, Vol. 96, Issue 13
  • DOI: 10.1021/ja00820a050

High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction
journal, November 2021

  • Gururangan, Karthik; Deustua, J. Emiliano; Shen, Jun
  • The Journal of Chemical Physics, Vol. 155, Issue 17
  • DOI: 10.1063/5.0064400

Structures and vibrational frequencies in the full configuration interaction limit: Predictions for four electronic states of methylene using a triple-zeta plus double polarization (TZ2P) basis
journal, January 1998

  • Sherrill, C. David; Leininger, Matthew L.; Van Huis, Timothy J.
  • The Journal of Chemical Physics, Vol. 108, Issue 3
  • DOI: 10.1063/1.475465

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

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

Reduced multireference coupled cluster method with singles and doubles: Perturbative corrections for triples
journal, May 2006

  • Li, Xiangzhu; Paldus, Josef
  • The Journal of Chemical Physics, Vol. 124, Issue 17
  • DOI: 10.1063/1.2194543

Electronic correlation without double counting via a combination of spin projected Hartree-Fock and density functional theories
journal, June 2014

  • Garza, Alejandro J.; Jiménez-Hoyos, Carlos A.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 140, Issue 24
  • DOI: 10.1063/1.4883491

Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo
journal, December 2019

  • Ghanem, Khaldoon; Lozovoi, Alexander Y.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 151, Issue 22
  • DOI: 10.1063/1.5134006

Nonlinear optical properties in open-shell molecular systems: NLO properties in open-shell molecular systems
journal, February 2016

  • Nakano, Masayoshi; Champagne, Benoît
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 2
  • DOI: 10.1002/wcms.1242

Extensive generalization of renormalized coupled-cluster methods
journal, February 2005

  • Kowalski, Karol; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 122, Issue 7
  • DOI: 10.1063/1.1848093

The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up
journal, January 2019

  • Spencer, James S.; Blunt, Nick S.; Choi, Seonghoon
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 3
  • DOI: 10.1021/acs.jctc.8b01217

Electronic states of trimethylenemethane
journal, June 1977

  • Davis, James H.; Goddard, William A.
  • Journal of the American Chemical Society, Vol. 99, Issue 13
  • DOI: 10.1021/ja00455a005

A Critical Assessment of Coupled Cluster Method in Quantum Chemistry
book, January 1999

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
  • DOI: 10.1063/1.2137318

Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysis
journal, September 1995

  • Szalay, Péter G.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 103, Issue 9
  • DOI: 10.1063/1.470243

Calibration of a semi-empirical procedure for predicting the ground-state spin multiplicities of open-shell molecules. Applications to new systems
journal, April 1994

  • Ichimura, Andrew S.; Koga, Noboru; Iwamura, Hiizu
  • Journal of Physical Organic Chemistry, Vol. 7, Issue 4
  • DOI: 10.1002/poc.610070407

Estimation of magnetic exchange coupling constants in bridged dimer complexes
journal, July 1992

  • Hart, J. R.; Rappe, A. K.; Gorun, S. M.
  • The Journal of Physical Chemistry, Vol. 96, Issue 15
  • DOI: 10.1021/j100194a032

State-specific multireference perturbation theory: development and present status: State-specific multireference perturbation theory
journal, February 2016

  • Chattopadhyay, Sudip; Chaudhuri, Rajat K.; Mahapatra, Uttam Sinha
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 6, Issue 3
  • DOI: 10.1002/wcms.1248

Coupled‐cluster method truncated at quadruples
journal, November 1991

  • Oliphant, Nevin; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 95, Issue 9
  • DOI: 10.1063/1.461534

Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
journal, June 1973

  • Huron, B.; Malrieu, J. P.; Rancurel, P.
  • The Journal of Chemical Physics, Vol. 58, Issue 12
  • DOI: 10.1063/1.1679199

Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of static properties
journal, April 1995

  • Kondo, A. E.; Piecuch, P.; Paldus, J.
  • The Journal of Chemical Physics, Vol. 102, Issue 16
  • DOI: 10.1063/1.469365

Linked coupled cluster Monte Carlo
journal, January 2016

  • Franklin, R. S. T.; Spencer, J. S.; Zoccante, A.
  • The Journal of Chemical Physics, Vol. 144, Issue 4
  • DOI: 10.1063/1.4940317

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
  • DOI: 10.1063/1.478517

Accurate singlet–triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation
journal, April 2021

  • Boyn, Jan-Niklas; Mazziotti, David A.
  • The Journal of Chemical Physics, Vol. 154, Issue 13
  • DOI: 10.1063/5.0045007

The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
journal, December 2020

  • Ghanem, Khaldoon; Guther, Kai; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 153, Issue 22
  • DOI: 10.1063/5.0032617

Internal Conversion between Bright (11Bu+) and Dark (21Ag–) States in s-trans-Butadiene and s-trans-Hexatriene
journal, September 2021

  • Park, Woojin; Shen, Jun; Lee, Seunghoon
  • The Journal of Physical Chemistry Letters, Vol. 12, Issue 39
  • DOI: 10.1021/acs.jpclett.1c02707

Quantum chemical approaches for controlling and evaluating intramolecular magnetic interactions in organic diradicals
journal, December 2015

  • Cho, Daeheum; Ko, Kyoung Chul; Lee, Jin Yong
  • International Journal of Quantum Chemistry, Vol. 116, Issue 8
  • DOI: 10.1002/qua.25060

Some Studies in Molecular Orbital Theory I. Resonance Structures and Molecular Orbitals in Unsaturated Hydrocarbons
journal, March 1950

  • Longuet‐Higgins, H. C.
  • The Journal of Chemical Physics, Vol. 18, Issue 3
  • DOI: 10.1063/1.1747618

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
  • DOI: 10.1063/1.452039

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

Breaking bonds with the state‐selective multireference coupled‐cluster method employing the single‐reference formalism
journal, January 1995

  • Piecuch, Piotr; Adamowicz, Ludwik
  • The Journal of Chemical Physics, Vol. 102, Issue 2
  • DOI: 10.1063/1.469156

Method of moments approach and coupled cluster theory
journal, January 1991

  • Jankowski, Karol; Paldus, Josef; Piecuch, Piotr
  • Theoretica Chimica Acta, Vol. 80, Issue 4-5
  • DOI: 10.1007/bf01117411

Free valence in organic reactions
journal, January 1948

Calculation of zero field splitting parameters for trimethylenemethane
journal, February 1981

  • Feller, David; Borden, Weston Thatcher; Davidson, Ernest R.
  • The Journal of Chemical Physics, Vol. 74, Issue 4
  • DOI: 10.1063/1.441387

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
  • DOI: 10.1063/1.1378323

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
  • DOI: 10.1002/qua.560360402

The coupled cluster approach with a hybrid treatment of connected triple excitations based on the restricted Hartree–Fock reference
journal, January 2011

  • Shen, Jun; Kou, Zhuangfei; Xu, Enhua
  • The Journal of Chemical Physics, Vol. 134, Issue 4
  • DOI: 10.1063/1.3541250

Active-space coupled-cluster methods
journal, November 2010

Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
journal, November 1993

Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations
journal, June 2020

  • Schurkus, Henry; Chen, Dian-Teng; Cheng, Hai-Ping
  • The Journal of Chemical Physics, Vol. 152, Issue 23
  • DOI: 10.1063/1.5144696

Short-range correlations in nuclear wave functions
journal, June 1960

Perspective: Multireference coupled cluster theories of dynamical electron correlation
journal, July 2018

  • Evangelista, Francesco A.
  • The Journal of Chemical Physics, Vol. 149, Issue 3
  • DOI: 10.1063/1.5039496

Recent developments in the general atomic and molecular electronic structure system
journal, April 2020

  • Barca, Giuseppe M. J.; Bertoni, Colleen; Carrington, Laura
  • The Journal of Chemical Physics, Vol. 152, Issue 15
  • DOI: 10.1063/5.0005188

An ab initio calculation of ν1 and ν3 for triplet methylene (X̃ 3B1 CH2) and the determination of the vibrationless singlet–triplet splitting Te(ã 1A1)
journal, August 1987

  • McLean, A. D.; Bunker, P. R.; Escribano, R. M.
  • The Journal of Chemical Physics, Vol. 87, Issue 4
  • DOI: 10.1063/1.453141

Multireference Nature of Chemistry: The Coupled-Cluster View
journal, December 2011

  • Lyakh, Dmitry I.; Musiał, Monika; Lotrich, Victor F.
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr2001417

Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
journal, August 2005

  • Slipchenko, Lyudmila V.; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 123, Issue 8
  • DOI: 10.1063/1.2006091

The Singlet−Triplet Gap in Trimethylenmethane and the Ring-Opening of Methylenecyclopropane:  A Multireference Brillouin−Wigner Coupled Cluster Study
journal, October 2006

  • Brabec, Jiří; Pittner, Jiří
  • The Journal of Physical Chemistry A, Vol. 110, Issue 41
  • DOI: 10.1021/jp057546y

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
journal, April 2019

  • Garniron, Yann; Applencourt, Thomas; Gasperich, Kevin
  • Journal of Chemical Theory and Computation, Vol. 15, Issue 6
  • DOI: 10.1021/acs.jctc.9b00176

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
  • DOI: 10.1080/0144235021000053811

Multireference Double Electron Attached Coupled Cluster Method with Full Inclusion of the Connected Triple Excitations: MR-DA-CCSDT
journal, August 2011

  • Musiał, Monika; Kucharski, Stanisław A.; Bartlett, Rodney J.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 10
  • DOI: 10.1021/ct200195q

A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
journal, August 2001

  • Gwaltney, Steven R.; Head-Gordon, Martin
  • The Journal of Chemical Physics, Vol. 115, Issue 5
  • DOI: 10.1063/1.1383589

Energies of non-Kekule molecular states. Calculation by a predictively useful semiempirical method
journal, April 1985

  • Lahti, Paul M.; Rossi, Angelo; Berson, Jerome A.
  • Journal of the American Chemical Society, Vol. 107, Issue 8
  • DOI: 10.1021/ja00294a011

Trimethylenemethane. Experimental demonstration that the triplet state is the ground state
journal, September 1976

  • Baseman, Robert J.; Pratt, David W.; Chow, Mudan
  • Journal of the American Chemical Society, Vol. 98, Issue 18
  • DOI: 10.1021/ja00434a068

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
  • DOI: 10.1063/1.444319

Triplet electronic ground state of trimethylenemethane
journal, June 1974

  • Yarkony, David R.; Schaefer, Henry F.
  • Journal of the American Chemical Society, Vol. 96, Issue 12
  • DOI: 10.1021/ja00819a007

The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions
journal, October 1990

  • Watts, John D.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 93, Issue 8
  • DOI: 10.1063/1.459002

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

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

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
  • DOI: 10.1063/1.1805494

Planar 3A2' - orthogonal 1B1 energy separation for trimethylenemethane
journal, December 1978

  • Hood, Diane M.; Schaefer, Henry F.; Pitzer, Russell M.
  • Journal of the American Chemical Society, Vol. 100, Issue 25
  • DOI: 10.1021/ja00493a040

Noniterative energy corrections through fifth-order to the coupled cluster singles and doubles method
journal, April 1998

  • Kucharski, Stanisław A.; Bartlett, Rodney J.
  • The Journal of Chemical Physics, Vol. 108, Issue 13
  • DOI: 10.1063/1.475961

Breaking bonds with the left eigenstate completely renormalized coupled-cluster method
journal, November 2007

  • Ge, Yingbin; Gordon, Mark S.; Piecuch, Piotr
  • The Journal of Chemical Physics, Vol. 127, Issue 17
  • DOI: 10.1063/1.2778419

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
  • DOI: 10.1063/1.1498819

Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory
journal, January 2011

  • Ess, Daniel H.; Johnson, Erin R.; Hu, Xiangqian
  • The Journal of Physical Chemistry A, Vol. 115, Issue 1
  • DOI: 10.1021/jp109280y

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
  • DOI: 10.1021/jp054158n

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
  • DOI: 10.1063/1.1677527

Application of the CC( P ; Q ) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer
journal, January 2018

  • Magoulas, Ilias; Bauman, Nicholas P.; Shen, Jun
  • The Journal of Physical Chemistry A, Vol. 122, Issue 5
  • DOI: 10.1021/acs.jpca.7b10892

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

The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances
journal, June 2002

  • Piecuch, Piotr; Kowalski, Karol
  • International Journal of Molecular Sciences, Vol. 3, Issue 6
  • DOI: 10.3390/i3060676

Stochastic Coupled Cluster Theory
journal, December 2010

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
  • DOI: 10.1063/1.1416173

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
  • DOI: 10.1021/jp072535l

Accelerating convergence of equation-of-motion coupled-cluster computations using the semi-stochastic CC( P ; Q ) formalism
journal, September 2020

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
journal, December 2011

  • Szalay, Péter G.; Müller, Thomas; Gidofalvi, Gergely
  • Chemical Reviews, Vol. 112, Issue 1
  • DOI: 10.1021/cr200137a

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

  • Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
  • The Journal of Chemical Physics, Vol. 96, Issue 9
  • DOI: 10.1063/1.462569

Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method
journal, November 2008

  • Ge, Yingbin; Gordon, Mark S.; Piecuch, Piotr
  • The Journal of Physical Chemistry A, Vol. 112, Issue 46
  • DOI: 10.1021/jp806029z

Application of renormalized coupled-cluster methods to potential function of water
journal, May 2007

  • Piecuch, Piotr; Włoch, Marta; Varandas, António J. C.
  • Theoretical Chemistry Accounts, Vol. 120, Issue 1-3
  • DOI: 10.1007/s00214-007-0297-3

Theoretical studies of thermal rearrangements. Methylenecyclopropane and barriers to internal rotation in biradicals
journal, March 1978

  • Dixon, D. A.; Foster, R.; Halgren, T. A.
  • Journal of the American Chemical Society, Vol. 100, Issue 5
  • DOI: 10.1021/ja00473a006

A full CI treatment of the 1A1–3B1 separation in methylene
journal, December 1986

  • Bauschlicher, Charles W.; Taylor, Peter R.
  • The Journal of Chemical Physics, Vol. 85, Issue 11
  • DOI: 10.1063/1.451431

Equation-of-motion coupled-cluster method with double electron-attaching operators: Theory, implementation, and benchmarks
journal, March 2021

  • Gulania, Sahil; Kjønstad, Eirik F.; Stanton, John F.
  • The Journal of Chemical Physics, Vol. 154, Issue 11
  • DOI: 10.1063/5.0041822

Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach
journal, September 2019

  • Dobrautz, Werner; Smart, Simon D.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 151, Issue 9
  • DOI: 10.1063/1.5108908

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
journal, July 2017

  • Garniron, Yann; Scemama, Anthony; Loos, Pierre-François
  • The Journal of Chemical Physics, Vol. 147, Issue 3
  • DOI: 10.1063/1.4992127

On the 1 A 1 – 3 B 1 separation in CH 2 and SiH 2
journal, July 1987

  • Bauschlicher, Charles W.; Langhoff, Stephen R.; Taylor, Peter R.
  • The Journal of Chemical Physics, Vol. 87, Issue 1
  • DOI: 10.1063/1.453738

Qualitative Methods for Predicting the Ground States of Non-Kekule Hydrocarbons and the Effects of Heteroatom Substitution on the Ordering of the Electronic States
journal, August 1993

  • Borden, Weston Thatcher
  • Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol. 232, Issue 1
  • DOI: 10.1080/10587259308035713

Investigation of an asymmetric triple-excitation correction for coupled-cluster energies
journal, January 1998

The Construction and Interpretation of Mcscf Wavefunctions
journal, October 1998

Open-Source Development Experiences in Scientific Software: The HANDE Quantum Monte Carlo Project
journal, November 2015

  • Spencer, J. S.; Blunt, N. S.; Vigor, W. A.
  • Journal of Open Research Software, Vol. 3
  • DOI: 10.5334/jors.bw

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
journal, January 2009

  • Booth, George H.; Thom, Alex J. W.; Alavi, Ali
  • The Journal of Chemical Physics, Vol. 131, Issue 5
  • DOI: 10.1063/1.3193710

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
  • DOI: 10.1063/1.460031

State Selective Equation of Motion Coupled Cluster Theory: Some Preliminary Results
journal, June 2002

  • Nooijen, Marcel
  • International Journal of Molecular Sciences, Vol. 3, Issue 6
  • DOI: 10.3390/i3060656

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
  • DOI: 10.1002/jcc.540141112

Bound states of a many-particle system
journal, June 1958

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
  • DOI: 10.1063/1.481769

Using the charge-stabilization technique in the double ionization potential equation-of-motion calculations with dianion references
journal, August 2011

  • Kuś, Tomasz; Krylov, Anna I.
  • The Journal of Chemical Physics, Vol. 135, Issue 8
  • DOI: 10.1063/1.3626149

Comparison of perturbatively corrected energy results from multiple reference double‐excitation configuration‐interaction method calculations with exact full configuration‐interaction benchmark values
journal, January 1990

  • Knowles, David B.; Alvarez‐Collado, José Ramon; Hirsch, Gerhard
  • The Journal of Chemical Physics, Vol. 92, Issue 1
  • DOI: 10.1063/1.458408

A Lagrangian framework for deriving triples and quadruples corrections to the CCSD energy
journal, February 2014

  • Eriksen, Janus J.; Kristensen, Kasper; Kjærgaard, Thomas
  • The Journal of Chemical Physics, Vol. 140, Issue 6
  • DOI: 10.1063/1.4862501

Molecular spintronics
journal, January 2011

Location of the transition structure for a concerted pathway in the methylenecyclopropane rearrangement
journal, August 1988

  • Skancke, Anne.; Schaad, L. J.; Hess, B. Andes.
  • Journal of the American Chemical Society, Vol. 110, Issue 16
  • DOI: 10.1021/ja00224a013

Singlet–triplet separations of di-radicals treated by the DEA/DIP-EOM-CCSD methods
journal, June 2014

  • Perera, Ajith; Molt, Robert W.; Lotrich, Victor F.
  • Theoretical Chemistry Accounts, Vol. 133, Issue 8
  • DOI: 10.1007/s00214-014-1514-5

Reference Energies for Cyclobutadiene: Automerization and Excited States
journal, July 2022

  • Monino, Enzo; Boggio-Pasqua, Martial; Scemama, Anthony
  • The Journal of Physical Chemistry A, Vol. 126, Issue 28
  • DOI: 10.1021/acs.jpca.2c02480

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

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

Excitation energies in trimethylenemethane derivatives
journal, July 1982

  • Auster, Sheila B.; Pitzer, Russell M.; Platz, Matthew S.
  • Journal of the American Chemical Society, Vol. 104, Issue 14
  • DOI: 10.1021/ja00378a006
    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: