Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

Jiang, Andy; Schaefer, III, Henry F.; Turney, Justin M.

doi:10.1021/acs.jctc.4c01716

Title: Linear-Scaling Local Natural Orbital-Based Full Triples Treatment in Coupled-Cluster Theory

Journal Article · 20 February 2025 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.4c01716 · OSTI ID:2522101

^[1];

^[1]; Turney, Justin M. ^[1]

University of Georgia, Athens, GA (United States)

We present an efficient, asymptotically linear-scaling implementation of the canonically O(N⁸) coupled-cluster method with singles, doubles, and full triples excitations (CCSDT) method. We apply the domain-based local pair natural orbital (DLPNO) approach for computing CCSDT amplitudes. Our method, called DLPNO–CCSDT, uses the converged coupled-cluster amplitudes from a preceding DLPNO–CCSD(T) computation as a starting point for the solution of the CCSDT equations in the local natural orbital basis. To simplify the working equations, we t1-dress our two-electron integrals and Fock matrices, allowing our equations to take on the form of CCDT. With appropriate parameters, our method can recover more than 99.99% of the total canonical CCSDT correlation energy. In addition, we demonstrate that our method consistently yields sub-kJ mol^–1 errors in relative energies when compared to canonical CCSDT, and, likewise, when computing the difference between CCSDT and CCSD(T). Finally, to highlight the low scaling of our algorithm, we present timings on linear alkanes (up to 30 carbons and 730 basis functions) and water clusters (up to 131 water molecules and 3144 basis functions).

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Research Organization:: Georgia Institute of Technology, Atlanta, GA (United States)

Sponsoring Organization:: US National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018412

OSTI ID:: 2522101

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 5 Vol. 21; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (142)

Symmetry breaking and electron correlation in O₂⁻, O₂, and O₂⁺: A comparison of coupled cluster and quadratic configuration interaction approaches Chandrasekher, Charu A.; Griffith, K. S.; Gellene, Gregory I. International Journal of Quantum Chemistry, Vol. 58, Issue 1, 29-39 https://doi.org/10.1002/(SICI)1097-461X(1996)58:1<29::AID-QUA4>3.0.CO;2-#	journal	January 1996
An Introduction to Coupled Cluster Theory for Computational Chemists Crawford, T. Daniel; Schaefer, Henry F.; Lipkowitz, Kenny B. Reviews in Computational Chemistry: Lipkowitz/Reviews https://doi.org/10.1002/9780470125915.ch2	book	January 2000
Linear scaling local correlation approach for solving the coupled cluster equations of large systems Li, Shuhua; Ma, Jing; Jiang, Yuansheng Journal of Computational Chemistry, Vol. 23, Issue 2 https://doi.org/10.1002/jcc.10003	journal	December 2001
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node Kaliman, Ilya A.; Krylov, Anna I. Journal of Computational Chemistry, Vol. 38, Issue 11 https://doi.org/10.1002/jcc.24713	journal	March 2017
Comparison of the boys and Pipek-Mezey localizations in the local correlation approach and automatic virtual basis selection Boughton, James W.; Pulay, Peter Journal of Computational Chemistry, Vol. 14, Issue 6 https://doi.org/10.1002/jcc.540140615	journal	June 1993
Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms Peng, Chong; Calvin, Justus A.; Valeev, Edward F. International Journal of Quantum Chemistry, Vol. 119, Issue 12 https://doi.org/10.1002/qua.25894	journal	January 2019
Domain‐specific virtual processors as a portable programming and execution model for parallel computational workloads on modern heterogeneous high‐performance computing architectures Lyakh, Dmitry I. International Journal of Quantum Chemistry, Vol. 119, Issue 12 https://doi.org/10.1002/qua.25926	journal	March 2019
Ionization energies of water from PNO-CI calculations Meyer, Wilfried International Journal of Quantum Chemistry, Vol. 5, Issue S5 https://doi.org/10.1002/qua.560050839	journal	January 1971
Simplifications in the generation and transformation of two-electron integrals in molecular calculations Beebe, Nelson H. F.; Linderberg, Jan International Journal of Quantum Chemistry, Vol. 12, Issue 4 https://doi.org/10.1002/qua.560120408	journal	October 1977
The subsystem quantum chemistry program Serenity Niemeyer, Niklas; Eschenbach, Patrick; Bensberg, Moritz WIREs Computational Molecular Science, Vol. 13, Issue 3 https://doi.org/10.1002/wcms.1647	journal	December 2022
The versatility of the Cholesky decomposition in electronic structure theory Pedersen, Thomas Bondo; Lehtola, Susi; Fdez. Galván, Ignacio WIREs Computational Molecular Science, Vol. 14, Issue 1 https://doi.org/10.1002/wcms.1692	journal	October 2023
NWChem: scalable parallel computational chemistry: NWChem van Dam, H. J. J.; de Jong, W. A.; Bylaska, E. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6 https://doi.org/10.1002/wcms.62	journal	May 2011
Software design of ACES III with the super instruction architecture: Software design of ACES III Deumens, Erik; Lotrich, Victor F.; Perera, Ajith Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6 https://doi.org/10.1002/wcms.77	journal	June 2011
Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states Piecuch, P.; Kowalski, K.; Pimienta, I. S. O. Theoretical Chemistry Accounts, Vol. 112, Issue 5-6 https://doi.org/10.1007/s00214-004-0567-2	journal	July 2004
Comparison of CCSDT- n methods with coupled-cluster theory with single and double excitations and coupled-cluster theory with single, double, and triple excitations in terms of many-body perturbation theory - what is the most effective triple-excitation method? He, Yuan; He, Zhi; Cremer, Dieter Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 105, Issue 3 https://doi.org/10.1007/s002140000196	journal	January 2001
The coupled-pair approximation in a basis of independent-pair natural orbitals Taylor, Peter R.; Bacskay, G. B.; Hush, N. S. Chemical Physics Letters, Vol. 41, Issue 3 https://doi.org/10.1016/0009-2614(76)85390-0	journal	August 1976
Localizability of dynamic electron correlation Pulay, Peter Chemical Physics Letters, Vol. 100, Issue 2 https://doi.org/10.1016/0009-2614(83)80703-9	journal	September 1983
Towards a full CCSDT model for electron correlation. CCSDT-n models Noga, Jozef; Bartlett, Rodney J.; Urban, Miroslav Chemical Physics Letters, Vol. 134, Issue 2 https://doi.org/10.1016/0009-2614(87)87107-5	journal	February 1987
Equilibrium structures and vibrational frequencies for diatomic molecules. An assessment of the CCSDT-1 method, incorporating coupled-cluster single, double, and linearized triple excitations Scuseria, Gustavo E.; Schaefer, Henry F. Chemical Physics Letters, Vol. 148, Issue 2-3 https://doi.org/10.1016/0009-2614(88)80300-2	journal	July 1988
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods Bartlett, Rodney J.; Watts, J. D.; Kucharski, S. A. Chemical Physics Letters, Vol. 165, Issue 6 https://doi.org/10.1016/0009-2614(90)87031-L	journal	February 1990
Use of approximate integrals in ab initio theory. An application in MP2 energy calculations Feyereisen, Martin; Fitzgerald, George; Komornicki, Andrew Chemical Physics Letters, Vol. 208, Issue 5-6 https://doi.org/10.1016/0009-2614(93)87156-W	journal	June 1993
Integral approximations for LCAO-SCF calculations Vahtras, O.; Almlöf, J.; Feyereisen, M. W. Chemical Physics Letters, Vol. 213, Issue 5-6 https://doi.org/10.1016/0009-2614(93)89151-7	journal	October 1993
A direct atomic orbital driven implementation of the coupled cluster singles and doubles (CCSD) model Koch, Henrik; Christiansen, Ove; Kobayashi, Rika Chemical Physics Letters, Vol. 228, Issue 1-3 https://doi.org/10.1016/0009-2614(94)00898-1	journal	September 1994
The second-order approximate coupled cluster singles and doubles model CC2 Christiansen, Ove; Koch, Henrik; Jørgensen, Poul Chemical Physics Letters, Vol. 243, Issue 5-6 https://doi.org/10.1016/0009-2614(95)00841-Q	journal	September 1995
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/S0009-2614(89)87395-6	journal	May 1989
A direct coupled cluster algorithm for massively parallel computers Kobayashi, Rika; Rendell, Alistair P. Chemical Physics Letters, Vol. 265, Issue 1-2 https://doi.org/10.1016/S0009-2614(96)01387-5	journal	January 1997
Why CCSD(T) works: a different perspective Stanton, John F. Chemical Physics Letters, Vol. 281, Issue 1-3 https://doi.org/10.1016/S0009-2614(97)01144-5	journal	December 1997
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency Weigend, Florian; Häser, Marco; Patzelt, Holger Chemical Physics Letters, Vol. 294, Issue 1-3 https://doi.org/10.1016/S0009-2614(98)00862-8	journal	September 1998
Biorthogonal moment expansions in coupled-cluster theory: Review of key concepts and merging the renormalized and active-space coupled-cluster methods Shen, Jun; Piecuch, Piotr Chemical Physics, Vol. 401 https://doi.org/10.1016/j.chemphys.2011.11.033	journal	June 2012
A massively parallel tensor contraction framework for coupled-cluster computations Solomonik, Edgar; Matthews, Devin; Hammond, Jeff R. Journal of Parallel and Distributed Computing, Vol. 74, Issue 12 https://doi.org/10.1016/j.jpdc.2014.06.002	journal	December 2014
The Configuration Interaction Method: Advances in Highly Correlated Approaches David Sherrill, C.; Schaefer, III, Henry F. Advances in Quantum Chemistry https://doi.org/10.1016/s0065-3276(08)60532-8	book	January 1999
Many-Body Quantum Chemistry on Massively Parallel Computers Calvin, Justus A.; Peng, Chong; Rishi, Varun Chemical Reviews, Vol. 121, Issue 3 https://doi.org/10.1021/acs.chemrev.0c00006	journal	December 2020
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape Kowalski, Karol; Bair, Raymond; Bauman, Nicholas P. Chemical Reviews, Vol. 121, Issue 8 https://doi.org/10.1021/acs.chemrev.0c00998	journal	March 2021
Orbital Alignment for Accurate Projection-Based Embedding Calculations along Reaction Paths Bensberg, Moritz; Neugebauer, Johannes Journal of Chemical Theory and Computation, Vol. 16, Issue 6 https://doi.org/10.1021/acs.jctc.0c00104	journal	May 2020
New and Efficient Implementation of CC3 Paul, Alexander C.; Myhre, Rolf H.; Koch, Henrik Journal of Chemical Theory and Computation, Vol. 17, Issue 1 https://doi.org/10.1021/acs.jctc.0c00686	journal	December 2020
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications Gyevi-Nagy, László; Kállay, Mihály; Nagy, Péter R. Journal of Chemical Theory and Computation, Vol. 17, Issue 2 https://doi.org/10.1021/acs.jctc.0c01077	journal	January 2021
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model Datta, Dipayan; Gordon, Mark S. Journal of Chemical Theory and Computation, Vol. 17, Issue 8 https://doi.org/10.1021/acs.jctc.1c00389	journal	July 2021
A Task-Based Approach to Parallel Restricted Hartree–Fock Calculations Poole, David; Galvez Vallejo, Jorge L.; Gordon, Mark S. Journal of Chemical Theory and Computation, Vol. 18, Issue 4 https://doi.org/10.1021/acs.jctc.1c00820	journal	April 2022
Tensor Hypercontraction Form of the Perturbative Triples Energy in Coupled-Cluster Theory Jiang, Andy; Turney, Justin M.; Schaefer, Henry F. Journal of Chemical Theory and Computation, Vol. 19, Issue 5 https://doi.org/10.1021/acs.jctc.2c00996	journal	February 2023
Accelerating Coupled-Cluster Calculations with GPUs: An Implementation of the Density-Fitted CCSD(T) Approach for Heterogeneous Computing Architectures Using OpenMP Directives Datta, Dipayan; Gordon, Mark S. Journal of Chemical Theory and Computation, Vol. 19, Issue 21 https://doi.org/10.1021/acs.jctc.3c00876	journal	October 2023
Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size Ma, Qianli; Werner, Hans-Joachim Journal of Chemical Theory and Computation, Vol. 11, Issue 11 https://doi.org/10.1021/acs.jctc.5b00843	journal	October 2015
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD) Schwilk, Max; Ma, Qianli; Köppl, Christoph Journal of Chemical Theory and Computation, Vol. 13, Issue 8 https://doi.org/10.1021/acs.jctc.7b00554	journal	July 2017
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12) Ma, Qianli; Schwilk, Max; Köppl, Christoph Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00799	journal	September 2017
Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals Ma, Qianli; Werner, Hans-Joachim Journal of Chemical Theory and Computation, Vol. 14, Issue 1 https://doi.org/10.1021/acs.jctc.7b01141	journal	December 2017
Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications Nagy, Péter R.; Samu, Gyula; Kállay, Mihály Journal of Chemical Theory and Computation, Vol. 14, Issue 8 https://doi.org/10.1021/acs.jctc.8b00442	journal	June 2018
Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications Gyevi-Nagy, László; Kállay, Mihály; Nagy, Péter R. Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b00957	journal	November 2019
Implementation of the Coupled-Cluster Method with Single, Double, and Triple Excitations using Tensor Decompositions Lesiuk, Michał Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b00985	journal	November 2019
Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size Sandler, Isolde; Chen, Junbo; Taylor, Mackenzie The Journal of Physical Chemistry A, Vol. 125, Issue 7 https://doi.org/10.1021/acs.jpca.0c11270	journal	February 2021
“Best” Iterative Coupled-Cluster Triples Model? More Evidence for 3CC Teke, Nakul K.; Melekamburath, Ajay; Gaudel, Bimal The Journal of Physical Chemistry A, Vol. 128, Issue 45 https://doi.org/10.1021/acs.jpca.4c04667	journal	October 2024
Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework Peng, Chong; Calvin, Justus A.; Pavošević, Fabijan The Journal of Physical Chemistry A, Vol. 120, Issue 51 https://doi.org/10.1021/acs.jpca.6b10150	journal	December 2016
Coupled Cluster Theory on Graphics Processing Units I. The Coupled Cluster Doubles Method DePrince, A. Eugene; Hammond, Jeff R. Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct100584w	journal	April 2011
GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems Ma, Wenjing; Krishnamoorthy, Sriram; Villa, Oreste Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct1007247	journal	April 2011
Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t ₁ -Transformed Hamiltonian DePrince, A. Eugene; Sherrill, C. David Journal of Chemical Theory and Computation, Vol. 9, Issue 6 https://doi.org/10.1021/ct400250u	journal	May 2013
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies Smith, Daniel G. A.; Jankowski, Piotr; Slawik, Michał Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct500347q	journal	June 2014
Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures Anisimov, Victor M.; Bauer, Gregory H.; Chadalavada, Kalyana Journal of Chemical Theory and Computation, Vol. 10, Issue 10 https://doi.org/10.1021/ct500404c	journal	September 2014
Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors Werner, Hans-Joachim; Knizia, Gerald; Krause, Christine Journal of Chemical Theory and Computation, Vol. 11, Issue 2 https://doi.org/10.1021/ct500725e	journal	January 2015
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory Liakos, Dimitrios G.; Sparta, Manuel; Kesharwani, Manoj K. Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/ct501129s	journal	March 2015
Parallel Calculation of Coupled Cluster Singles and Doubles Wave Functions Using Array Files Janowski, Tomasz; Ford, Alan R.; Pulay, Peter Journal of Chemical Theory and Computation, Vol. 3, Issue 4 https://doi.org/10.1021/ct700048u	journal	May 2007
Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation Janowski, Tomasz; Pulay, Peter Journal of Chemical Theory and Computation, Vol. 4, Issue 10 https://doi.org/10.1021/ct800142f	journal	September 2008
Tensor Contraction Engine: Abstraction and Automated Parallel Implementation of Configuration-Interaction, Coupled-Cluster, and Many-Body Perturbation Theories Hirata, So The Journal of Physical Chemistry A, Vol. 107, Issue 46 https://doi.org/10.1021/jp034596z	journal	November 2003
High-Accuracy Extrapolated Ab Initio Thermochemistry of Vinyl Chloride Harding, Michael E.; Gauss, Jürgen; Pflüger, Klaus The Journal of Physical Chemistry A, Vol. 111, Issue 51 https://doi.org/10.1021/jp0756348	journal	December 2007
Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles ^† Li, Wei; Piecuch, Piotr The Journal of Physical Chemistry A, Vol. 114, Issue 33 https://doi.org/10.1021/jp100782u	journal	August 2010
High-Accuracy Extrapolated ab Initio Thermochemistry of the Propargyl Radical and the Singlet C ₃ H ₂ Carbenes ^† Vázquez, Juana; Harding, Michael E.; Gauss, Jürgen The Journal of Physical Chemistry A, Vol. 113, Issue 45 https://doi.org/10.1021/jp9029908	journal	November 2009
Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units Wang, Zhifan; Guo, Minggang; Wang, Fan Physical Chemistry Chemical Physics, Vol. 22, Issue 43 https://doi.org/10.1039/D0CP03800H	journal	January 2020
Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance Vermeeren, Pascal; Dalla Tiezza, Marco; Wolf, Mark E. Physical Chemistry Chemical Physics, Vol. 24, Issue 30 https://doi.org/10.1039/D2CP02234F	journal	January 2022
Fulminic acid: a quasibent spectacle Allen, Ashley M.; Olive, Laura N.; Gonzalez Franco, Patricia A. Physical Chemistry Chemical Physics, Vol. 26, Issue 36 https://doi.org/10.1039/D4CP02700K	journal	January 2024
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency Weigend, Florian Physical Chemistry Chemical Physics, Vol. 4, Issue 18 https://doi.org/10.1039/b204199p	journal	August 2002
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction ( T ) Schütz, Martin The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323265	journal	December 2000
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD) Schütz, Martin; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 114, Issue 2 https://doi.org/10.1063/1.1330207	journal	January 2001
Performance of CCSDT for first row AB/AB− diatomics: Dissociation energies and electron affinities Sordo, J. A. The Journal of Chemical Physics, Vol. 114, Issue 5 https://doi.org/10.1063/1.1335617	journal	February 2001
Higher excitations in coupled-cluster theory Kállay, Mihály; Surján, Péter R. The Journal of Chemical Physics, Vol. 115, Issue 7 https://doi.org/10.1063/1.1383290	journal	August 2001
Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b Schütz, Martin The Journal of Chemical Physics, Vol. 116, Issue 20 https://doi.org/10.1063/1.1470497	journal	May 2002
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations Werner, Hans-Joachim; Manby, Frederick R.; Knowles, Peter J. The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564816	journal	May 2003
Coulombic potential energy integrals and approximations Whitten, J. L. The Journal of Chemical Physics, Vol. 58, Issue 10 https://doi.org/10.1063/1.1679012	journal	May 1973
PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methane Meyer, Wilfried The Journal of Chemical Physics, Vol. 58, Issue 3 https://doi.org/10.1063/1.1679283	journal	February 1973
Configuration‐Interaction Calculation of H ₃ and H ₂ Edmiston, C.; Krauss, M. The Journal of Chemical Physics, Vol. 42, Issue 3 https://doi.org/10.1063/1.1696050	journal	February 1965
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers Schuurman, Michael S.; Muir, Steven R.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 120, Issue 24 https://doi.org/10.1063/1.1707013	journal	June 2004
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I Mulliken, R. S. The Journal of Chemical Physics, Vol. 23, Issue 10 https://doi.org/10.1063/1.1740588	journal	October 1955
Coupled-cluster methods including noniterative corrections for quadruple excitations Bomble, Yannick J.; Stanton, John F.; Kállay, Mihály The Journal of Chemical Physics, Vol. 123, Issue 5 https://doi.org/10.1063/1.1950567	journal	August 2005
Approximate treatment of higher excitations in coupled-cluster theory Kállay, Mihály; Gauss, Jürgen The Journal of Chemical Physics, Vol. 123, Issue 21 https://doi.org/10.1063/1.2121589	journal	December 2005
An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations Li, Shuhua; Shen, Jun; Li, Wei The Journal of Chemical Physics, Vol. 125, Issue 7 https://doi.org/10.1063/1.2244566	journal	August 2006
Linear scaling density fitting Sodt, Alex; Subotnik, Joseph E.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 125, Issue 19 https://doi.org/10.1063/1.2370949	journal	November 2006
Addition by subtraction in coupled-cluster theory: A reconsideration of the CC and CI interface and the nCC hierarchy Bartlett, Rodney J.; Musiał, Monika The Journal of Chemical Physics, Vol. 125, Issue 20 https://doi.org/10.1063/1.2387952	journal	November 2006
Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function Musiał, Monika; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 127, Issue 2 https://doi.org/10.1063/1.2747245	journal	July 2007
Cholesky decomposition of the two-electron integral matrix in electronic structure calculations Røeggen, I.; Johansen, Tor The Journal of Chemical Physics, Vol. 128, Issue 19 https://doi.org/10.1063/1.2925269	journal	May 2008
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method Neese, Frank; Wennmohs, Frank; Hansen, Andreas The Journal of Chemical Physics, Vol. 130, Issue 11 https://doi.org/10.1063/1.3086717	journal	March 2009
Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis Neese, Frank; Hansen, Andreas; Liakos, Dimitrios G. The Journal of Chemical Physics, Vol. 131, Issue 6 https://doi.org/10.1063/1.3173827	journal	January 2009
Local correlation calculations using standard and renormalized coupled-cluster approaches Li, Wei; Piecuch, Piotr; Gour, Jeffrey R. The Journal of Chemical Physics, Vol. 131, Issue 11 https://doi.org/10.1063/1.3218842	journal	September 2009
High level coupled cluster determination of the structure, frequencies, and heat of formation of water Feller, David; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 131, Issue 15 https://doi.org/10.1063/1.3246353	journal	October 2009
A general-order local coupled-cluster method based on the cluster-in-molecule approach Rolik, Zoltán; Kállay, Mihály The Journal of Chemical Physics, Vol. 135, Issue 10 https://doi.org/10.1063/1.3632085	journal	September 2011
PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH ₂ , BH, BH ₃ , CH ₄ , CH ⁻ ₃ , NH ₃ (planar and pyramidal), H ₂ O, OH ⁺ ₃ , HF and the Ne atom Ahlrichs, R.; Driessler, F.; Lischka, H. The Journal of Chemical Physics, Vol. 62, Issue 4 https://doi.org/10.1063/1.430638	journal	February 1975
A theory of self-consistent electron pairs. Computational methods and preliminary applications Dykstra, Clifford E.; Schaefer III, Henry F.; Meyer, Wilfried The Journal of Chemical Physics, Vol. 65, Issue 7 https://doi.org/10.1063/1.433418	journal	October 1976
On some approximations in applications of X α theory Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. The Journal of Chemical Physics, Vol. 71, Issue 8 https://doi.org/10.1063/1.438728	journal	October 1979
An efficient reformulation of the closed‐shell self‐consistent electron pair theory Pulay, Péter; Saebo/, Svein; Meyer, Wilfried The Journal of Chemical Physics, Vol. 81, Issue 4 https://doi.org/10.1063/1.447863	journal	August 1984
Towards a full CCSDT model for electron correlation Urban, Miroslav; Noga, Jozef; Cole, Samuel J. The Journal of Chemical Physics, Vol. 83, Issue 8 https://doi.org/10.1063/1.449067	journal	October 1985
The description of N ₂ and F ₂ potential energy surfaces using multireference coupled cluster theory Laidig, William D.; Saxe, Paul; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 86, Issue 2 https://doi.org/10.1063/1.452291	journal	January 1987
The full CCSDT model for molecular electronic structure Noga, Jozef; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 86, Issue 12 https://doi.org/10.1063/1.452353	journal	June 1987
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions Pipek, János; Mezey, Paul G. The Journal of Chemical Physics, Vol. 90, Issue 9 https://doi.org/10.1063/1.456588	journal	May 1989
Triple and quadruple excitation contributions to the binding in Be clusters: Calibration calculations on Be ₃ Watts, John D.; Cernusak, Ivan; Noga, Jozef The Journal of Chemical Physics, Vol. 93, Issue 12 https://doi.org/10.1063/1.459226	journal	December 1990
Comparison of coupled‐cluster methods which include the effects of connected triple excitations Scuseria, Gustavo E.; Lee, Timothy J. The Journal of Chemical Physics, Vol. 93, Issue 8 https://doi.org/10.1063/1.459684	journal	October 1990
Coupled‐cluster method truncated at quadruples Oliphant, Nevin; Adamowicz, Ludwik The Journal of Chemical Physics, Vol. 95, Issue 9 https://doi.org/10.1063/1.461534	journal	November 1991
The coupled‐cluster single, double, triple, and quadruple excitation method Kucharski, Stanislaw A.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 97, Issue 6 https://doi.org/10.1063/1.463930	journal	September 1992
The heat of formation of NCO East, Allan L. L.; Allen, Wesley D. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466062	journal	September 1993
Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks Rendell, Alistair P.; Lee, Timothy J. The Journal of Chemical Physics, Vol. 101, Issue 1 https://doi.org/10.1063/1.468148	journal	July 1994
Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory Hohenstein, Edward G.; Parrish, Robert M.; Martínez, Todd J. The Journal of Chemical Physics, Vol. 137, Issue 4 https://doi.org/10.1063/1.4732310	journal	July 2012
The CC3 model: An iterative coupled cluster approach including connected triples Koch, Henrik; Christiansen, Ove; Jo/rgensen, Poul The Journal of Chemical Physics, Vol. 106, Issue 5 https://doi.org/10.1063/1.473322	journal	February 1997
In pursuit of the ab initio limit for conformational energy prototypes Császár, Attila G.; Allen, Wesley D.; Schaefer, Henry F. The Journal of Chemical Physics, Vol. 108, Issue 23 https://doi.org/10.1063/1.476449	journal	June 1998
Tensor hypercontraction. II. Least-squares renormalization Parrish, Robert M.; Hohenstein, Edward G.; Martínez, Todd J. The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4768233	journal	December 2012
Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions Hohenstein, Edward G.; Parrish, Robert M.; Sherrill, C. David The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4768241	journal	December 2012
An efficient and near linear scaling pair natural orbital based local coupled cluster method Riplinger, Christoph; Neese, Frank The Journal of Chemical Physics, Vol. 138, Issue 3 https://doi.org/10.1063/1.4773581	journal	January 2013
Full configuration interaction benchmark calculations of first-order one-electron properties of BH and HF Halkier, Asger; Larsen, Helena; Olsen, Jeppe The Journal of Chemical Physics, Vol. 110, Issue 2 https://doi.org/10.1063/1.478042	journal	January 1999
Low-order scaling local electron correlation methods. I. Linear scaling local MP2 Schütz, Martin; Hetzer, Georg; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 111, Issue 13 https://doi.org/10.1063/1.479957	journal	October 1999
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches Kowalski, Karol; Piecuch, Piotr The Journal of Chemical Physics, Vol. 113, Issue 1 https://doi.org/10.1063/1.481769	journal	July 2000
An efficient linear-scaling CCSD(T) method based on local natural orbitals Rolik, Zoltán; Szegedy, Lóránt; Ladjánszki, István The Journal of Chemical Physics, Vol. 139, Issue 9 https://doi.org/10.1063/1.4819401	journal	September 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitals Riplinger, Christoph; Sandhoefer, Barbara; Hansen, Andreas The Journal of Chemical Physics, Vol. 139, Issue 13 https://doi.org/10.1063/1.4821834	journal	October 2013
Communication: Acceleration of coupled cluster singles and doubles via orbital-weighted least-squares tensor hypercontraction Parrish, Robert M.; Sherrill, C. David; Hohenstein, Edward G. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4876016	journal	May 2014
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals Pinski, Peter; Riplinger, Christoph; Valeev, Edward F. The Journal of Chemical Physics, Vol. 143, Issue 3 https://doi.org/10.1063/1.4926879	journal	July 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory Riplinger, Christoph; Pinski, Peter; Becker, Ute The Journal of Chemical Physics, Vol. 144, Issue 2 https://doi.org/10.1063/1.4939030	journal	January 2016
Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform Nagy, Péter R.; Kállay, Mihály The Journal of Chemical Physics, Vol. 146, Issue 21 https://doi.org/10.1063/1.4984322	journal	June 2017
Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)] Guo, Yang; Riplinger, Christoph; Becker, Ute The Journal of Chemical Physics, Vol. 148, Issue 1 https://doi.org/10.1063/1.5011798	journal	January 2018
Rank reduced coupled cluster theory. I. Ground state energies and wavefunctions Parrish, Robert M.; Zhao, Yao; Hohenstein, Edward G. The Journal of Chemical Physics, Vol. 150, Issue 16 https://doi.org/10.1063/1.5092505	journal	April 2019
Rank reduced coupled cluster theory. II. Equation-of-motion coupled-cluster singles and doubles Hohenstein, Edward G.; Zhao, Yao; Parrish, Robert M. The Journal of Chemical Physics, Vol. 151, Issue 16 https://doi.org/10.1063/1.5121867	journal	October 2019
The MRCC program system: Accurate quantum chemistry from water to proteins Kállay, Mihály; Nagy, Péter R.; Mester, Dávid The Journal of Chemical Physics, Vol. 152, Issue 7 https://doi.org/10.1063/1.5142048	journal	February 2020
The ORCA quantum chemistry program package Neese, Frank; Wennmohs, Frank; Becker, Ute The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0004608	journal	June 2020
The Molpro quantum chemistry package Werner, Hans-Joachim; Knowles, Peter J.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 152, Issue 14 https://doi.org/10.1063/5.0005081	journal	April 2020
Massively Parallel Quantum Chemistry: A high-performance research platform for electronic structure Peng, Chong; Lewis, Cannada A.; Wang, Xiao The Journal of Chemical Physics, Vol. 153, Issue 4 https://doi.org/10.1063/5.0005889	journal	July 2020
P si4 1.4: Open-source software for high-throughput quantum chemistry Smith, Daniel G. A.; Burns, Lori A.; Simmonett, Andrew C. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0006002	journal	May 2020
TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units Seritan, Stefan; Bannwarth, Christoph; Fales, B. Scott The Journal of Chemical Physics, Vol. 152, Issue 22 https://doi.org/10.1063/5.0007615	journal	June 2020
Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques Frank, Marius S.; Schmitz, Gunnar; Hättig, Christof The Journal of Chemical Physics, Vol. 153, Issue 3 https://doi.org/10.1063/5.0012597	journal	July 2020
Quintic-scaling rank-reduced coupled cluster theory with single and double excitations Lesiuk, Michal The Journal of Chemical Physics https://doi.org/10.1063/5.0071916	journal	January 2022
Rank-reduced coupled-cluster. III. Tensor hypercontraction of the doubles amplitudes Hohenstein, Edward G.; Fales, B. Scott; Parrish, Robert M. The Journal of Chemical Physics, Vol. 156, Issue 5 https://doi.org/10.1063/5.0077770	journal	February 2022
Toward an extreme-scale electronic structure system Galvez Vallejo, Jorge L.; Snowdon, Calum; Stocks, Ryan The Journal of Chemical Physics, Vol. 159, Issue 4 https://doi.org/10.1063/5.0156399	journal	July 2023
Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes Gray, Montgomery; Herbert, John M. The Journal of Chemical Physics, Vol. 161, Issue 5 https://doi.org/10.1063/5.0206533	journal	August 2024
Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian Jiang, Andy; Glick, Zachary L.; Poole, David The Journal of Chemical Physics, Vol. 161, Issue 8 https://doi.org/10.1063/5.0219963	journal	August 2024
Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡ Auer, Alexander A.; Baumgartner, Gerald; Bernholdt, David E. Molecular Physics, Vol. 104, Issue 2 https://doi.org/10.1080/00268970500275780	journal	January 2006
Connected quadruple excitations in the coupled-cluster theory Kucharski, Stanisław A.; Musiał, Monika Molecular Physics, Vol. 108, Issue 21-23 https://doi.org/10.1080/00268976.2010.523523	journal	November 2010
Density-fitted singles and doubles coupled cluster on graphics processing units DePrince,, A. Eugene; Kennedy, Matthew R.; Sumpter, Bobby G. Molecular Physics, Vol. 112, Issue 5-6 https://doi.org/10.1080/00268976.2013.874599	journal	January 2014
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches Piecuch, Piotr; Kowalski, Karol; Pimienta, Ian S. O. International Reviews in Physical Chemistry, Vol. 21, Issue 4 https://doi.org/10.1080/0144235021000053811	journal	October 2002
Note on an Approximation Treatment for Many-Electron Systems Møller, Chr.; Plesset, M. S. Physical Review, Vol. 46, Issue 7 https://doi.org/10.1103/PhysRev.46.618	journal	October 1934
Canonical Configurational Interaction Procedure Foster, J. M.; Boys, S. F. Reviews of Modern Physics, Vol. 32, Issue 2 https://doi.org/10.1103/RevModPhys.32.300	journal	April 1960
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/RevModPhys.79.291	journal	February 2007
Einsums v0.6.1 Turney, Justin https://doi.org/10.5281/zenodo.14332006	software	September 2024

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