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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 113, 2015 - Issue 13-14: Special Issue in Honour of Nicholas C. Handy
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Invited Articles

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

Kirk A. PetersonDepartment of Chemistry, Washington State University, Pullman, WA, USAView further author information
,
Manoj K. KesharwaniDepartment of Organic Chemistry, Weizmann Institute of Science, Reḥovot, IsraelView further author information
&
Jan M.L. MartinDepartment of Organic Chemistry, Weizmann Institute of Science, Reḥovot, IsraelCorrespondence[email protected]
View further author information
Pages 1551-1558 | Received 18 Sep 2014, Accepted 04 Nov 2014, Published online: 06 Dec 2014

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Emmanouil Semidalas & Jan M. L. Martin. (2023) Can G4-like composite Ab Initio methods accurately predict vibrational harmonic frequencies?. Molecular Physics 0:0.
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Péter R. Nagy, László Gyevi-Nagy & Mihály Kállay. (2021) Basis set truncation corrections for improved frozen natural orbital CCSD(T) energies. Molecular Physics 119:21-22.
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Nitai Sylvetsky & Jan M. L. Martin. (2019) Probing the basis set limit for thermochemical contributions of inner-shell correlation: balance of core-core and core-valence contributions. Molecular Physics 117:9-12, pages 1078-1087.
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Martin Head-Gordon. (2016) Editorial. Molecular Physics 114:9, pages 1445-1446.
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Articles from other publishers (53)

J. Grant Hill. (2024) Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pV n Z-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn . The Journal of Chemical Physics 160:11.
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J. Grant Hill & Kirk A. Peterson. 2024. Comprehensive Computational Chemistry. Comprehensive Computational Chemistry 4 17 .
Stephen J. Klippenstein, Clayton R. Mulvihill & Peter Glarborg. (2023) Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface . The Journal of Physical Chemistry A 127:41, pages 8650-8662.
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Emmanouil Semidalas & Jan M. L. Martin. (2023) Correlation Consistent Basis Sets for Explicitly Correlated Theory: The Transition Metals. Journal of Chemical Theory and Computation 19:17, pages 5806-5820.
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Nisha Mehta, Golokesh Santra & Jan M.L. Martin. (2023) Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?. Canadian Journal of Chemistry 101:9, pages 656-663.
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Tibor Győri & Gábor Czakó. (2023) A comprehensive benchmark ab initio survey of the stationary points and products of the OH· + CH3OH system . The Journal of Chemical Physics 158:3.
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Golokesh Santra & Jan M.L. Martin. (2022) Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n -Alkane Chains . The Journal of Physical Chemistry A 126:50, pages 9375-9391.
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Nisha Mehta & Jan M. L. Martin. (2022) Reduced-Scaling Double Hybrid Density Functional Theory with Rapid Basis Set Convergence through Localized Pair Natural Orbital F12. The Journal of Physical Chemistry Letters 13:40, pages 9332-9338.
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Colton D. Carlson, Arsh S. Hazrah, Daniel Mason, Qian Yang, Nathan A. Seifert & Yunjie Xu. (2022) Alternating 1-Phenyl-2,2,2-Trifluoroethanol Conformational Landscape With the Addition of One Water: Conformations and Large Amplitude Motions. The Journal of Physical Chemistry A 126:40, pages 7250-7260.
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Nisha Mehta & Jan M. L. Martin. (2022) Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database. Journal of Chemical Theory and Computation 18:10, pages 5978-5991.
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Emmanouil Semidalas & Jan M. L. Martin. (2022) Automatic generation of complementary auxiliary basis sets for explicitly correlated methods. Journal of Computational Chemistry 43:25, pages 1690-1700.
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Dirk Bakowies. (2022) ATOMIC-2 Protocol for Thermochemistry. Journal of Chemical Theory and Computation 18:7, pages 4142-4163.
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Nisha Mehta & Jan M. L. Martin. (2022) MP2-F12 Basis Set Convergence near the Complete Basis Set Limit: Are h Functions Sufficient? . The Journal of Physical Chemistry A 126:24, pages 3964-3971.
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Jan M. L. Martin. 2022. Quantum Science. Quantum Science 467 496 .
Arman Nejad, Katharina A. E. Meyer, Franz Kollipost, Zhifeng Xue & Martin A. Suhm. (2021) Slow monomer vibrations in formic acid dimer: Stepping up the ladder with FTIR and Raman jet spectroscopy. The Journal of Chemical Physics 155:22.
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J. Grant Hill & Robert A. Shaw. (2021) Correlation consistent basis sets for explicitly correlated wavefunctions: Pseudopotential-based basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements. The Journal of Chemical Physics 155:17.
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António J. C. Varandas. (2020) Canonical versus explicitly correlated coupled cluster: Post‐complete‐basis‐set extrapolation and the quest of the complete‐basis‐set limit. International Journal of Quantum Chemistry 121:9.
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A. J. C. Varandas. (2021) Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol −1 accuracy via cost-effective hybrid-post-CBS extrapolation . Physical Chemistry Chemical Physics 23:15, pages 9571-9584.
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A. J. C. Varandas. (2021) Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?. Physical Chemistry Chemical Physics 23:14, pages 8717-8730.
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Qianli Ma & Hans-Joachim Werner. (2021) 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 17:2, pages 902-926.
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Nitai Sylvetsky & Jan M. L. Martin. Energetics of (H2O)20 isomers by means of F12 canonical and localized coupled cluster methods. Energetics of (H2O)20 isomers by means of F12 canonical and localized coupled cluster methods.
Hans-Joachim Werner, Peter J. Knowles, Frederick R. Manby, Joshua A. Black, Klaus Doll, Andreas Heßelmann, Daniel Kats, Andreas Köhn, Tatiana Korona, David A. Kreplin, Qianli Ma, Thomas F. MillerIIIIII, Alexander Mitrushchenkov, Kirk A. Peterson, Iakov Polyak, Guntram Rauhut & Marat Sibaev. (2020) The Molpro quantum chemistry package. The Journal of Chemical Physics 152:14.
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Holger Kruse & Jiří Šponer. (2019) Revisiting the Potential Energy Surface of the Stacked Cytosine Dimer: FNO-CCSD(T) Interaction Energies, SAPT Decompositions, and Benchmarking. The Journal of Physical Chemistry A 123:42, pages 9209-9222.
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Dirk Bakowies. (2019) Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry. I. Atomization Energies of Hydrocarbons in the ATOMIC(hc) Protocol . Journal of Chemical Theory and Computation 15:10, pages 5230-5251.
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Bradley K. Welch, Richard Dawes, David H. Bross & Branko Ruscic. (2019) An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families. The Journal of Physical Chemistry A 123:26, pages 5673-5682.
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Sangeeta Sur, Ernesto Quintas-Sánchez, Steve A. Ndengué & Richard Dawes. (2019) Development of a potential energy surface for the O 3 –Ar system: rovibrational states of the complex . Physical Chemistry Chemical Physics 21:18, pages 9168-9180.
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D. Mihrin & R. Wugt Larsen. (2019) THz spectroscopy of weakly bound cluster molecules in solid para -hydrogen: a sensitive probe of van der Waals interactions . Physical Chemistry Chemical Physics 21:1, pages 349-358.
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Qianli Ma & Hans‐Joachim Werner. (2018) Explicitly correlated local coupled‐cluster methods using pair natural orbitals. WIREs Computational Molecular Science 8:6.
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Manoj K. Kesharwani, Nitai Sylvetsky, Andreas Köhn, David P. Tew & Jan M. L. Martin. (2018) Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies. The Journal of Chemical Physics 149:15.
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Michael E. Harding & Matthias Olzmann. (2018) High-accuracy extrapolated ab initio thermochemistry of the NCN radical. Chemical Physics Letters 706, pages 613-616.
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Narendra Nath Dutta & Konrad Patkowski. (2018) Improving “Silver-Standard” Benchmark Interaction Energies with Bond Functions. Journal of Chemical Theory and Computation 14:6, pages 3053-3070.
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Manoj K. Kesharwani, Debashree Manna, Nitai Sylvetsky & Jan M. L. Martin. (2018) The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of ( n –1)d Subvalence Correlation . The Journal of Physical Chemistry A 122:8, pages 2184-2197.
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Manoj K. Kesharwani, Amir Karton, Nitai Sylvetsky & Jan M. L. Martin. (2018) The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit. Australian Journal of Chemistry 71:4, pages 238.
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Sergey V. Krasnoshchekov, Norman C. Craig, Lidiya A. Koroleva & Nikolay F. Stepanov. (2018) Anharmonic vibrational analysis of s-trans and s-cis conformers of acryloyl fluoride using numerical-analytic Van Vleck operator perturbation theory. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 189, pages 66-79.
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Jacek Koput. (2017) Ab initio potential energy surface and vibration-rotation energy levels of disilicon carbide, CSi2. Journal of Molecular Spectroscopy 342, pages 83-91.
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Nitai Sylvetsky, Manoj K. Kesharwani & Jan M. L. Martin. (2017) The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes. The Journal of Chemical Physics 147:13.
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Amir Karton, Nitai Sylvetsky & Jan M. L. Martin. (2017) W4‐17: A diverse and high‐confidence dataset of atomization energies for benchmarking high‐level electronic structure methods. Journal of Computational Chemistry 38:24, pages 2063-2075.
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Stephen J. Klippenstein, Lawrence B. Harding & Branko Ruscic. (2017) Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. The Journal of Physical Chemistry A 121:35, pages 6580-6602.
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Debashree Manna, Manoj K. Kesharwani, Nitai Sylvetsky & Jan M. L. Martin. (2017) Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets. Journal of Chemical Theory and Computation 13:7, pages 3136-3152.
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Jacek Koput. (2017) Ab initio potential energy surface and vibration‐rotation energy levels of sulfur dioxide . Journal of Computational Chemistry 38:12, pages 892-900.
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Balazs Nagy & Frank Jensen. 2017. Reviews in Computational Chemistry. Reviews in Computational Chemistry 93 149 .
Dominic A. Sirianni, Lori A. Burns & C. David Sherrill. (2016) Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions. Journal of Chemical Theory and Computation 13:1, pages 86-99.
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Nitai Sylvetsky, Manoj Kumar Kesharwani & Jan M. L. Martin. MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS). MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS).
Konrad Patkowski. 2017. 3 91 .
C. David Sherrill. 2017. Non-Covalent Interactions in Quantum Chemistry and Physics. Non-Covalent Interactions in Quantum Chemistry and Physics 137 168 .
Nitai Sylvetsky, Kirk A. Peterson, Amir Karton & Jan M. L. Martin. (2016) Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled? . The Journal of Chemical Physics 144:21.
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Joachim Friedrich & Benjamin Fiedler. (2016) Accurate calculation of binding energies for molecular clusters – Assessment of different models. Chemical Physics 472, pages 72-80.
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Manoj K. Kesharwani, Amir Karton & Jan M. L. Martin. (2015) Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods . Journal of Chemical Theory and Computation 12:1, pages 444-454.
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David Feller. (2016) Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules. The Journal of Chemical Physics 144:1.
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Brina Brauer, Manoj K. Kesharwani, Sebastian Kozuch & Jan M. L. Martin. (2016) The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. Physical Chemistry Chemical Physics 18:31, pages 20905-20925.
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D. Feller, K.A. Peterson & D.A. Dixon. 2016. 47 78 .
Joachim Friedrich. (2015) Efficient Calculation of Accurate Reaction Energies—Assessment of Different Models in Electronic Structure Theory. Journal of Chemical Theory and Computation 11:8, pages 3596-3609.
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David Feller. (2015) Statistical Electronic Structure Calibration Study of the CCSD(T*)-F12b Method for Atomization Energies. The Journal of Physical Chemistry A 119:28, pages 7375-7387.
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