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Journal Articles

Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes

Montgomery Gray, John M. Herbert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054114 (2024)
https://doi.org/10.1063/5.0206533
Published: August 2024
View article titled, Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes
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Journal Articles

Targeting spectroscopic accuracy for dispersion bound systems from ab initio techniques: Translational eigenstates of Ne@C70

K. Panchagnula, D. Graf, E. R. Johnson, A. J. W. Thom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054308 (2024)
https://doi.org/10.1063/5.0223298
Published: August 2024
View article titled, Targeting spectroscopic accuracy for dispersion bound systems from <em>ab initio</em> techniques: Translational eigenstates of Ne@C<sub>70</sub>
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Journal Articles

Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

Éric Brémond, Ángel José Pérez-Jiménez, Juan Carlos Sancho-García, Carlo Adamo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 057101 (2024)
https://doi.org/10.1063/5.0217811
Published: August 2024
View article titled, Comment on “Dispersion-corrected r<sup>2</sup>SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]
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Journal Articles

Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene

Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224101 (2024)
https://doi.org/10.1063/5.0207090
Published: June 2024
View article titled, Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene
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Journal Articles

Ab initio dispersion potentials based on physics-based functional forms with machine learning

Editor’s Pick
Corentin Villot, Ka Un Lao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184103 (2024)
https://doi.org/10.1063/5.0204064
Published: May 2024
View article titled, <em>Ab initio</em> dispersion potentials based on physics-based functional forms with machine learning
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Includes: Supplementary data
Journal Articles

Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces

József Csóka, Bence Hégely, Péter R. Nagy, Mihály Kállay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124113 (2024)
https://doi.org/10.1063/5.0194463
Published: March 2024
View article titled, Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces
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Journal Articles

Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pVnZ-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn

J. Grant Hill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114102 (2024)
https://doi.org/10.1063/5.0197210
Published: March 2024
View article titled, Diffuse basis functions for explicitly correlated calculations on the heavy p-block: aug-cc-pV<em>n</em>Z-PP-F12 sets for Ga–Kr, In–Xe, and Tl–Rn
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Includes: Supplementary data
Journal Articles

Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression

K. Panchagnula, D. Graf, F. E. A. Albertani, A. J. W. Thom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104303 (2024)
https://doi.org/10.1063/5.0197903
Published: March 2024
View article titled, Translational eigenstates of He@C<sub>60</sub> from four-dimensional <em>ab initio</em> potential energy surfaces interpolated using Gaussian process regression
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Includes: Supplementary data
Journal Articles

Dispersion-corrected r2SCAN based double-hybrid functionals

Lukas Wittmann, Hagen Neugebauer, Stefan Grimme, Markus Bursch
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224103 (2023)
https://doi.org/10.1063/5.0174988
Published: December 2023
View article titled, Dispersion-corrected r<sup>2</sup>SCAN based double-hybrid functionals
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Includes: Supplementary data
Journal Articles

REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters

Subodh S. Khire, Takahito Nakajima, Shridhar R. Gadre
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184109 (2023)
https://doi.org/10.1063/5.0174726
Published: November 2023
View article titled, REAlgo: Rapid and efficient algorithm for estimating MP2/CCSD energy gradients for large molecular clusters
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Includes: Supplementary data
Journal Articles

Theoretical study of the saturation and nature of the hydrogen bonds to gold

Qinqin Yuan, Wanwan Feng, Longjiu Cheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174304 (2023)
https://doi.org/10.1063/5.0171292
Published: November 2023
View article titled, Theoretical study of the saturation and nature of the hydrogen bonds to gold
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Includes: Supplementary data
Journal Articles

Toward an extreme-scale electronic structure system

Jorge L. Galvez Vallejo, Calum Snowdon, Ryan Stocks, Fazeleh Kazemian, Fiona Chuo Yan Yu, Christopher Seidl, Zoe Seeger, Melisa Alkan, David Poole, Bryce M. Westheimer, Mehaboob Basha, Marco De La Pierre, Alistair Rendell, Ekaterina I. Izgorodina, Mark S. Gordon, Giuseppe M. J. Barca
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044112 (2023)
https://doi.org/10.1063/5.0156399
Published: July 2023
View article titled, Toward an extreme-scale electronic structure system
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Journal Articles

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Kevin Carter-Fenk, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234108 (2023)
https://doi.org/10.1063/5.0150033
Published: June 2023
View article titled, Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy
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Includes: Supplementary data
Journal Articles

Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion

Carlos H. Borca, Zachary L. Glick, Derek P. Metcalf, Lori A. Burns, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234102 (2023)
https://doi.org/10.1063/5.0159410
Published: June 2023
View article titled, Benchmark coupled-cluster lattice energy of crystalline benzene and assessment of multi-level approximations in the many-body expansion
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Includes: Supplementary data
Journal Articles

Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method

Buu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164115 (2023)
https://doi.org/10.1063/5.0143424
Published: April 2023
View article titled, Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method
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Journal Articles

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Jonathan Wong, Brad Ganoe, Xiao Liu, Tim Neudecker, Joonho Lee, Jiashu Liang, Zhe Wang, Jie Li, Adam Rettig, Teresa Head-Gordon, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164116 (2023)
https://doi.org/10.1063/5.0145130
Published: April 2023
View article titled, An <em>in-silico</em> NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3
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Includes: Supplementary data
Journal Articles

Multi-level parallelization of quantum-chemical calculations

Dmitri G. Fedorov, Buu Q. Pham
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164106 (2023)
https://doi.org/10.1063/5.0144917
Published: April 2023
View article titled, Multi-level parallelization of quantum-chemical calculations
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Journal Articles

Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene

Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144119 (2023)
https://doi.org/10.1063/5.0142348
Published: April 2023
View article titled, Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
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Includes: Supplementary data
Journal Articles

Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations

Andreas Erbs Hillers-Bendtsen, Dmytro Bykov, Ashleigh Barnes, Dmitry Liakh, Hector H. Corzo, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144111 (2023)
https://doi.org/10.1063/5.0142780
Published: April 2023
View article titled, Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations
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Journal Articles

Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method

Javier Sanz Rodrigo, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Nicolai M. Høyer, Kurt V. Mikkelsen, Stephan P. A. Sauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124118 (2023)
https://doi.org/10.1063/5.0140117
Published: March 2023
View article titled, Indirect nuclear spin–spin couplings with third-order contributions added to the SOPPA method
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