ACS Publications. Most Trusted. Most Cited. Most Read

OR SEARCH CITATIONS

My Activity
Publications
CONTENT TYPES

Figure 1Loading Img
Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Chem. Theory Comput. 2009, 5, 2, 287-294
RETURN TO ISSUEPREVArticleNEXT

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters

View Author Information
Institute for Theoretical Chemistry, University of Cologne, Greinstrasse 4, 50939 Cologne, Germany
* To whom correspondence should be addressed. Tel.: (+49) (0)221-470-6886. Fax: (+49) (0)221-470-6896. E-mail: [email protected]
Cite this: J. Chem. Theory Comput. 2009, 5, 2, 287–294
Publication Date (Web):January 15, 2009
https://doi.org/10.1021/ct800355e
Copyright © 2009 American Chemical Society
RIGHTS & PERMISSIONS
Article Views
775
Altmetric
-
Citations
98
LEARN ABOUT THESE METRICS
Read OnlinePDF (297 KB)
Get e-Alerts
SUBJECTS:

Abstract

A fully automated implementation of the incremental scheme for CCSD energies has been extended to treat MP2 and CCSD(T) energies. It is shown in applications on water clusters that the error of the incremental expansion for the total energy is below 1 kcal/mol already at second or third order. It is demonstrated that the approach saves CPU time, RAM, and disk space. Finally it is shown that the calculations can be run in parallel on up to 50 CPUs, without significant loss of computer time.

KEYWORDS:

Cited By

This article is cited by 98 publications.

  1. P. Bernát Szabó, József Csóka, Mihály Kállay, Péter R. Nagy. Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications. Journal of Chemical Theory and Computation 2021, 17 (5) , 2886-2905. https://doi.org/10.1021/acs.jctc.1c00093
  2. Zhigang Ni, Yang Guo, Frank Neese, Wei Li, Shuhua Li. Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems. Journal of Chemical Theory and Computation 2021, 17 (2) , 756-766. https://doi.org/10.1021/acs.jctc.0c00831
  3. Qianli Ma, Hans-Joachim Werner. Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12. Journal of Chemical Theory and Computation 2021, 17 (2) , 902-926. https://doi.org/10.1021/acs.jctc.0c01129
  4. Arno Förster, Mirko Franchini, Erik van Lenthe, Lucas Visscher. A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals. Journal of Chemical Theory and Computation 2020, 16 (2) , 875-891. https://doi.org/10.1021/acs.jctc.9b00854
  5. László Gyevi-Nagy, Mihály Kállay, Péter R. Nagy. Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications. Journal of Chemical Theory and Computation 2020, 16 (1) , 366-384. https://doi.org/10.1021/acs.jctc.9b00957
  6. David P. Tew. Principal Domains in Local Correlation Theory. Journal of Chemical Theory and Computation 2019, 15 (12) , 6597-6606. https://doi.org/10.1021/acs.jctc.9b00619
  7. Péter R. Nagy, Mihály Kállay. Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods. Journal of Chemical Theory and Computation 2019, 15 (10) , 5275-5298. https://doi.org/10.1021/acs.jctc.9b00511
  8. Zhigang Ni, Yuqi Wang, Wei Li, Peter Pulay, Shuhua Li. Analytical Energy Gradients for the Cluster-in-Molecule MP2 Method and Its Application to Geometry Optimizations of Large Systems. Journal of Chemical Theory and Computation 2019, 15 (6) , 3623-3634. https://doi.org/10.1021/acs.jctc.9b00259
  9. Yuqi Wang, Zhigang Ni, Wei Li, Shuhua Li. Cluster-in-Molecule Local Correlation Approach for Periodic Systems. Journal of Chemical Theory and Computation 2019, 15 (5) , 2933-2943. https://doi.org/10.1021/acs.jctc.8b01200
  10. Charles J. C. Scott, Roberto Di Remigio, T. Daniel Crawford, Alex J. W. Thom. Diagrammatic Coupled Cluster Monte Carlo. The Journal of Physical Chemistry Letters 2019, 10 (5) , 925-935. https://doi.org/10.1021/acs.jpclett.9b00067
  11. Bence Hégely, Péter R. Nagy, Mihály Kállay. Dual Basis Set Approach for Density Functional and Wave Function Embedding Schemes. Journal of Chemical Theory and Computation 2018, 14 (9) , 4600-4615. https://doi.org/10.1021/acs.jctc.8b00350
  12. Péter R. Nagy, Gyula Samu, Mihály Kállay. Optimization of the Linear-Scaling Local Natural Orbital CCSD(T) Method: Improved Algorithm and Benchmark Applications. Journal of Chemical Theory and Computation 2018, 14 (8) , 4193-4215. https://doi.org/10.1021/acs.jctc.8b00442
  13. David J. Coughtrie, Robin Giereth, Daniel Kats, Hans-Joachim Werner, and Andreas Köhn . Embedded Multireference Coupled Cluster Theory. Journal of Chemical Theory and Computation 2018, 14 (2) , 693-709. https://doi.org/10.1021/acs.jctc.7b01144
  14. Max Schwilk, Qianli Ma, Christoph Köppl, and Hans-Joachim Werner . Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD). Journal of Chemical Theory and Computation 2017, 13 (8) , 3650-3675. https://doi.org/10.1021/acs.jctc.7b00554
  15. Péter R. Nagy, Gyula Samu, and Mihály Kállay . An Integral-Direct Linear-Scaling Second-Order Møller–Plesset Approach. Journal of Chemical Theory and Computation 2016, 12 (10) , 4897-4914. https://doi.org/10.1021/acs.jctc.6b00732
  16. Nityananda Sahu, Gurmeet Singh, Apurba Nandi, and Shridhar R. Gadre . Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters. The Journal of Physical Chemistry A 2016, 120 (28) , 5706-5714. https://doi.org/10.1021/acs.jpca.6b04519
  17. Benjamin Fiedler, Sonia Coriani, and Joachim Friedrich . Molecular Dipole Moments within the Incremental Scheme Using the Domain-Specific Basis-Set Approach. Journal of Chemical Theory and Computation 2016, 12 (7) , 3040-3052. https://doi.org/10.1021/acs.jctc.6b00076
  18. Tony Anacker, J. Grant Hill, and Joachim Friedrich . Optimized Basis Sets for the Environment in the Domain-Specific Basis Set Approach of the Incremental Scheme. The Journal of Physical Chemistry A 2016, 120 (15) , 2443-2458. https://doi.org/10.1021/acs.jpca.6b01097
  19. Harley R. McAlexander and T. Daniel Crawford . A Comparison of Three Approaches to the Reduced-Scaling Coupled Cluster Treatment of Non-Resonant Molecular Response Properties. Journal of Chemical Theory and Computation 2016, 12 (1) , 209-222. https://doi.org/10.1021/acs.jctc.5b00898
  20. Tony Anacker, David P. Tew, and Joachim Friedrich . First UHF Implementation of the Incremental Scheme for Open-Shell Systems. Journal of Chemical Theory and Computation 2016, 12 (1) , 65-78. https://doi.org/10.1021/acs.jctc.5b00933
  21. Qianli Ma and Hans-Joachim Werner . Scalable Electron Correlation Methods. 2. Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size. Journal of Chemical Theory and Computation 2015, 11 (11) , 5291-5304. https://doi.org/10.1021/acs.jctc.5b00843
  22. Dimitrios G. Liakos and Frank Neese . Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory. Journal of Chemical Theory and Computation 2015, 11 (9) , 4054-4063. https://doi.org/10.1021/acs.jctc.5b00359
  23. Joachim Friedrich . Efficient Calculation of Accurate Reaction Energies—Assessment of Different Models in Electronic Structure Theory. Journal of Chemical Theory and Computation 2015, 11 (8) , 3596-3609. https://doi.org/10.1021/acs.jctc.5b00087
  24. Janus J. Eriksen, Pablo Baudin, Patrick Ettenhuber, Kasper Kristensen, Thomas Kjærgaard, and Poul Jørgensen . Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide–Expand–Consolidate CCSD(T) Model. Journal of Chemical Theory and Computation 2015, 11 (7) , 2984-2993. https://doi.org/10.1021/acs.jctc.5b00086
  25. Konstantinos D. Vogiatzis, Wim Klopper, and Joachim Friedrich . Non-covalent Interactions of CO2 with Functional Groups of Metal–Organic Frameworks from a CCSD(T) Scheme Applicable to Large Systems. Journal of Chemical Theory and Computation 2015, 11 (4) , 1574-1584. https://doi.org/10.1021/ct5011888
  26. Jun Zhang and Michael Dolg . Third-Order Incremental Dual-Basis Set Zero-Buffer Approach for Large High-Spin Open-Shell Systems. Journal of Chemical Theory and Computation 2015, 11 (3) , 962-968. https://doi.org/10.1021/ct501052e
  27. Hans-Joachim Werner, Gerald Knizia, Christine Krause, Max Schwilk, and Mark Dornbach . Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors. Journal of Chemical Theory and Computation 2015, 11 (2) , 484-507. https://doi.org/10.1021/ct500725e
  28. Yang Guo, Wei Li, and Shuhua Li . Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems. The Journal of Physical Chemistry A 2014, 118 (39) , 8996-9004. https://doi.org/10.1021/jp501976x
  29. Kedong Wang, Wei Li, and Shuhua Li . Generalized Energy-Based Fragmentation CCSD(T)-F12a Method and Application to the Relative Energies of Water Clusters (H2O)20. Journal of Chemical Theory and Computation 2014, 10 (4) , 1546-1553. https://doi.org/10.1021/ct401060m
  30. Arjun Saha and Krishnan Raghavachari . Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water Clusters. Journal of Chemical Theory and Computation 2014, 10 (1) , 58-67. https://doi.org/10.1021/ct400472v
  31. Joachim Friedrich and Julia Hänchen . Incremental CCSD(T)(F12*)|MP2: A Black Box Method To Obtain Highly Accurate Reaction Energies. Journal of Chemical Theory and Computation 2013, 9 (12) , 5381-5394. https://doi.org/10.1021/ct4008074
  32. Jun Zhang and Michael Dolg . Third-Order Incremental Dual-Basis Set Zero-Buffer Approach: An Accurate and Efficient Way To Obtain CCSD and CCSD(T) Energies. Journal of Chemical Theory and Computation 2013, 9 (7) , 2992-3003. https://doi.org/10.1021/ct400284d
  33. Joachim Friedrich and Katarzyna Walczak . Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules. Journal of Chemical Theory and Computation 2013, 9 (1) , 408-417. https://doi.org/10.1021/ct300938w
  34. Pawel M. Kozlowski and Manoj Kumar , Piotr Piecuch, Wei Li, Nicholas P. Bauman, and Jared A. Hansen , Piotr Lodowski and Maria Jaworska . The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2012, 8 (6) , 1870-1894. https://doi.org/10.1021/ct300170y
  35. Joachim Friedrich . Incremental Scheme for Intermolecular Interactions: Benchmarking the Accuracy and the Efficiency. Journal of Chemical Theory and Computation 2012, 8 (5) , 1597-1607. https://doi.org/10.1021/ct200686h
  36. Joachim Friedrich, Eva Perlt, Martin Roatsch, Christian Spickermann, and Barbara Kirchner . Coupled Cluster in Condensed Phase. Part I: Static Quantum Chemical Calculations of Hydrogen Fluoride Clusters. Journal of Chemical Theory and Computation 2011, 7 (4) , 843-851. https://doi.org/10.1021/ct100131c
  37. Kevin E. Riley, Michal Pitoňák, Petr Jurečka, and Pavel Hobza . Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. Chemical Reviews 2010, 110 (9) , 5023-5063. https://doi.org/10.1021/cr1000173
  38. Wei Li and Piotr Piecuch. 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. The Journal of Physical Chemistry A 2010, 114 (33) , 8644-8657. https://doi.org/10.1021/jp100782u
  39. Wei Li and Piotr Piecuch. Multilevel Extension of the Cluster-in-Molecule Local Correlation Methodology: Merging Coupled-Cluster and Møller−Plesset Perturbation Theories. The Journal of Physical Chemistry A 2010, 114 (24) , 6721-6727. https://doi.org/10.1021/jp1038738
  40. Joachim Friedrich . Localized Orbitals for Incremental Evaluations of the Correlation Energy within the Domain-Specific Basis Set Approach. Journal of Chemical Theory and Computation 2010, 6 (6) , 1834-1842. https://doi.org/10.1021/ct1000999
  41. Xiao Wang, Cannada A. Lewis, Edward F. Valeev. Efficient evaluation of exact exchange for periodic systems via concentric atomic density fitting. The Journal of Chemical Physics 2020, 153 (12) , 124116. https://doi.org/10.1063/5.0016856
  42. Marius S. Frank, Gunnar Schmitz, Christof Hättig. Implementation of the iterative triples model CC3 for excitation energies using pair natural orbitals and Laplace transformation techniques. The Journal of Chemical Physics 2020, 153 (3) , 034109. https://doi.org/10.1063/5.0012597
  43. John M. Herbert. Fantasy versus reality in fragment-based quantum chemistry. The Journal of Chemical Physics 2019, 151 (17) , 170901. https://doi.org/10.1063/1.5126216
  44. T. Daniel Crawford, Ashutosh Kumar, Alexandre P. Bazanté, Roberto Di Remigio. Reduced‐scaling coupled cluster response theory: Challenges and opportunities. WIREs Computational Molecular Science 2019, 9 (4) https://doi.org/10.1002/wcms.1406
  45. Zhigang Ni, Wei Li, Shuhua Li. Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems. Journal of Computational Chemistry 2019, 40 (10) , 1130-1140. https://doi.org/10.1002/jcc.25730
  46. Jacob Townsend, Justin K. Kirkland, Konstantinos D. Vogiatzis. Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory. 2019,,, 63-117. https://doi.org/10.1016/B978-0-12-813651-5.00003-6
  47. Qianli Ma, Hans‐Joachim Werner. Explicitly correlated local coupled‐cluster methods using pair natural orbitals. WIREs Computational Molecular Science 2018, 8 (6) https://doi.org/10.1002/wcms.1371
  48. Denis Usvyat, Lorenzo Maschio, Martin Schütz. Periodic and fragment models based on the local correlation approach. WIREs Computational Molecular Science 2018, 8 (4) https://doi.org/10.1002/wcms.1357
  49. Yang Guo, Ute Becker, Frank Neese. Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics 2018, 148 (12) , 124117. https://doi.org/10.1063/1.5021898
  50. Yang Guo, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov, Luigi Cavallo, Frank Neese. 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)]. The Journal of Chemical Physics 2018, 148 (1) , 011101. https://doi.org/10.1063/1.5011798
  51. Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Kasper Kristensen, Poul Jørgensen. The divide–expand–consolidate coupled cluster scheme. WIREs Computational Molecular Science 2017, 7 (6) https://doi.org/10.1002/wcms.1319
  52. Hans-Joachim Werner, Christoph Köppl, Qianli Ma, Max Schwilk. Explicitly Correlated Local Electron Correlation Methods. 2017,,, 1-79. https://doi.org/10.1002/9781119129271.ch1
  53. Janus J. Eriksen. Efficient and portable acceleration of quantum chemical many-body methods in mixed floating point precision using OpenACC compiler directives. Molecular Physics 2017, 115 (17-18) , 2086-2101. https://doi.org/10.1080/00268976.2016.1271155
  54. Péter R. Nagy, Mihály Kállay. Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform. The Journal of Chemical Physics 2017, 146 (21) , 214106. https://doi.org/10.1063/1.4984322
  55. Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Janus Juul Eriksen, Patrick Ettenhuber, Kasper Kristensen, Jeff Larkin, Dmitry Liakh, Filip Pawlowski, Aaron Vose, Yang Min Wang, Poul Jørgensen. Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires. Computer Physics Communications 2017, 212 , 152-160. https://doi.org/10.1016/j.cpc.2016.11.002
  56. Dmytro Bykov, Thomas Kjaergaard. The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2). Journal of Computational Chemistry 2017, 38 (4) , 228-237. https://doi.org/10.1002/jcc.24678
  57. Thomas Kjærgaard. The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method. The Journal of Chemical Physics 2017, 146 (4) , 044103. https://doi.org/10.1063/1.4973710
  58. Janus Juul Eriksen. Incrementally accelerating the RI-MP2 correlated method of electronic structure theory using OpenACC compiler directives. 2017,,, 241-265. https://doi.org/10.1016/B978-0-12-410397-9.00012-3
  59. Filipe Menezes, Daniel Kats, Hans-Joachim Werner. Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2). The Journal of Chemical Physics 2016, 145 (12) , 124115. https://doi.org/10.1063/1.4963019
  60. Bence Hégely, Péter R. Nagy, György G. Ferenczy, Mihály Kállay. Exact density functional and wave function embedding schemes based on orbital localization. The Journal of Chemical Physics 2016, 145 (6) , 064107. https://doi.org/10.1063/1.4960177
  61. Joachim Friedrich, Benjamin Fiedler. Accurate calculation of binding energies for molecular clusters – Assessment of different models. Chemical Physics 2016, 472 , 72-80. https://doi.org/10.1016/j.chemphys.2016.02.022
  62. Wei Li, Zhigang Ni, Shuhua Li. Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems. Molecular Physics 2016, 114 (9) , 1447-1460. https://doi.org/10.1080/00268976.2016.1139755
  63. Michael von Domaros, Sascha Jähnigen, Joachim Friedrich, Barbara Kirchner. Quantum cluster equilibrium model of N -methylformamide–water binary mixtures. The Journal of Chemical Physics 2016, 144 (6) , 064305. https://doi.org/10.1063/1.4941278
  64. Pablo Baudin, Patrick Ettenhuber, Simen Reine, Kasper Kristensen, Thomas Kjærgaard. Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide–expand–consolidate RI-MP2 model. The Journal of Chemical Physics 2016, 144 (5) , 054102. https://doi.org/10.1063/1.4940732
  65. Klaus Banert, Manfred Hagedorn, Tom Pester, Nicole Siebert, Cornelius Staude, Ivan Tchernook, Katharina Rathmann, Oldamur Hollóczki, Joachim Friedrich. Rearrangement Reactions of Tritylcarbenes: Surprising Ring Expansion and Computational Investigation. Chemistry - A European Journal 2015, 21 (42) , 14911-14923. https://doi.org/10.1002/chem.201501352
  66. Mihály Kállay. Linear-scaling implementation of the direct random-phase approximation. The Journal of Chemical Physics 2015, 142 (20) , 204105. https://doi.org/10.1063/1.4921542
  67. Tony Anacker, Joachim Friedrich. New accurate benchmark energies for large water clusters: DFT is better than expected. Journal of Computational Chemistry 2014, 35 (8) , 634-643. https://doi.org/10.1002/jcc.23539
  68. Michael Dolg. Approaching the complete basis set limit of CCSD(T) for large systems by the third-order incremental dual-basis set zero-buffer F12 method. The Journal of Chemical Physics 2014, 140 (4) , 044114. https://doi.org/10.1063/1.4862826
  69. Barbara Kirchner, Frank Weinhold, Joachim Friedrich, Eva Perlt, Sebastian B. C. Lehmann. Quantum Cluster Equilibrium. 2014,,, 77-96. https://doi.org/10.1007/978-3-319-06379-9_4
  70. Wei Li, ShuHua Li. Cluster-in-molecule local correlation method for large systems. Science China Chemistry 2014, 57 (1) , 78-86. https://doi.org/10.1007/s11426-013-5022-6
  71. Ingmar Polenz, Friedrich Georg Schmidt, Joachim Friedrich, Ivan Tchernook, Stefan Spange. Radical Polymerization of MMA Co-initiated by 2-Phenyloxazoline. Macromolecular Chemistry and Physics 2013, 214 (13) , 1473-1483. https://doi.org/10.1002/macp.201300200
  72. Tony Anacker, Joachim Friedrich. Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes. Molecular Physics 2013, 111 (9-11) , 1161-1172. https://doi.org/10.1080/00268976.2013.781693
  73. Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai. Divide-and-conquer-based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection. International Journal of Quantum Chemistry 2013, 113 (3) , 218-223. https://doi.org/10.1002/qua.24093
  74. Christof Hättig, David P. Tew, Benjamin Helmich. Local explicitly correlated second- and third-order Møller–Plesset perturbation theory with pair natural orbitals. The Journal of Chemical Physics 2012, 136 (20) , 204105. https://doi.org/10.1063/1.4719981
  75. Wei Li, Yang Guo, Shuhua Li. A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems. Physical Chemistry Chemical Physics 2012, 14 (21) , 7854. https://doi.org/10.1039/c2cp23916g
  76. Masato Kobayashi, Hiromi Nakai. How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method. Physical Chemistry Chemical Physics 2012, 14 (21) , 7629. https://doi.org/10.1039/c2cp40153c
  77. Christine Krause, Hans-Joachim Werner. Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals. Physical Chemistry Chemical Physics 2012, 14 (21) , 7591. https://doi.org/10.1039/c2cp40231a
  78. Eva Perlt, Joachim Friedrich, Michael von Domaros, Barbara Kirchner. Importance of Structural Motifs in Liquid Hydrogen Fluoride. ChemPhysChem 2011, 12 (17) , 3474-3482. https://doi.org/10.1002/cphc.201100592
  79. Hans-Joachim Werner, Martin Schütz. An efficient local coupled cluster method for accurate thermochemistry of large systems. The Journal of Chemical Physics 2011, 135 (14) , 144116. https://doi.org/10.1063/1.3641642
  80. Katarzyna Walczak, Joachim Friedrich, Michael Dolg. On basis set superposition error corrected stabilization energies for large n -body clusters. The Journal of Chemical Physics 2011, 135 (13) , 134118. https://doi.org/10.1063/1.3644961
  81. Takeshi Yoshikawa, Masato Kobayashi, Hiromi Nakai. Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application. Theoretical Chemistry Accounts 2011, 130 (2-3) , 411-417. https://doi.org/10.1007/s00214-011-1008-7
  82. Yuji Mochizuki, Katsumi Yamashita, Tatsuya Nakano, Yoshio Okiyama, Kaori Fukuzawa, Naoki Taguchi, Shigenori Tanaka. Higher-order correlated calculations based on fragment molecular orbital scheme. Theoretical Chemistry Accounts 2011, 130 (2-3) , 515-530. https://doi.org/10.1007/s00214-011-1036-3
  83. Desiree M. Bates, Joshua R. Smith, Tomasz Janowski, Gregory S. Tschumper. Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17 . The Journal of Chemical Physics 2011, 135 (4) , 044123. https://doi.org/10.1063/1.3609922
  84. Ricardo A. Mata, Hermann Stoll. An incremental correlation approach to excited state energies based on natural transition/localized orbitals. The Journal of Chemical Physics 2011, 134 (3) , 034122. https://doi.org/10.1063/1.3522881
  85. Tatiana Korona, Daniel Kats, Martin Schütz, Thomas B. Adler, Yu Liu, Hans-Joachim Werner. Local Approximations for an Efficient and Accurate Treatment of Electron Correlation and Electron Excitations in Molecules. 2011,,, 345-407. https://doi.org/10.1007/978-90-481-2853-2_14
  86. Masato Kobayashi, Hiromi Nakai. Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation. 2011,,, 97-127. https://doi.org/10.1007/978-90-481-2853-2_5
  87. Katarzyna Walczak, Joachim Friedrich, Michael Dolg. Fully automated incremental evaluation of MP2 and CCSD(T) core, core-valence and valence correlation energies. Chemical Physics 2010, 376 (1-3) , 36-45. https://doi.org/10.1016/j.chemphys.2010.07.032
  88. Joachim Friedrich, David P. Tew, Wim Klopper, Michael Dolg. Automated incremental scheme for explicitly correlated methods. The Journal of Chemical Physics 2010, 132 (16) , 164114. https://doi.org/10.1063/1.3394017
  89. Alexander A. Auer. A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations. Zeitschrift für Physikalische Chemie 2010, 224 (3-4) , 293-309. https://doi.org/10.1524/zpch.2010.6106
  90. Joachim Friedrich, Michael Hanrath, Michael Dolg. Fully Automated Implementation of the Incremental Scheme for Correlation Energies. Zeitschrift für Physikalische Chemie 2010, 224 (3-4) , 513-525. https://doi.org/10.1524/zpch.2010.6121
  91. Werner Kutzelnigg. Unconventional Aspects of Coupled-Cluster Theory. 2010,,, 299-356. https://doi.org/10.1007/978-90-481-2885-3_12
  92. Tsuguki Touma, Masato Kobayashi, Hiromi Nakai. Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method. Chemical Physics Letters 2010, 485 (1-3) , 247-252. https://doi.org/10.1016/j.cplett.2009.12.043
  93. Ricardo A. Mata. Application of high level wavefunction methods in quantum mechanics/molecular mechanics hybrid schemes. Physical Chemistry Chemical Physics 2010, 12 (19) , 5041. https://doi.org/10.1039/b918608e
  94. Joachim Friedrich, Michael Hanrath, Michael Dolg. Fully Automated Implementation of the Incremental Scheme for Correlation Energies. 2010,,, 223-235. https://doi.org/10.1524/9783486711639.223
  95. Alexander A. Auer. A Critical Evaluation of the Dynamical Thresholding Algorithm in Coupled Cluster Calculations. 2010,,, 3-19. https://doi.org/10.1524/9783486711639.3
  96. Katarzyna Walczak, Joachim Friedrich, Michael Dolg. On the incremental evaluation of BSSE-free interaction energies. Chemical Physics 2009, 365 (1-2) , 38-43. https://doi.org/10.1016/j.chemphys.2009.09.018
  97. Joachim Friedrich, Sonia Coriani, Trygve Helgaker, Michael Dolg. Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory. The Journal of Chemical Physics 2009, 131 (15) , 154102. https://doi.org/10.1063/1.3243864
  98. Masato Kobayashi, Hiromi Nakai. Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations. The Journal of Chemical Physics 2009, 131 (11) , 114108. https://doi.org/10.1063/1.3211119

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

Pair your accounts.

Export articles to Mendeley

Get article recommendations from ACS based on references in your Mendeley library.

You’ve supercharged your research process with ACS and Mendeley!

STEP 1:
Click to create an ACS ID

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

MENDELEY PAIRING EXPIRED
Your Mendeley pairing has expired. Please reconnect

This website uses cookies to improve your user experience. By continuing to use the site, you are accepting our use of cookies. Read the ACS privacy policy.

CONTINUE