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Journal Articles

Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

Abdallah Ammar, Anthony Scemama, Emmanuel Giner

J. Chem. Phys. 159, 114121 (2023)

https://doi.org/10.1063/5.0163831

Published: September 2023

View article titled, Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

Journal Articles

On the specialization of Gaussian basis sets for core-dependent properties

Robbie T. Ireland, Laura K. McKemmish

J. Chem. Phys. 159, 064102 (2023)

https://doi.org/10.1063/5.0159119

Published: August 2023

View article titled, On the specialization of Gaussian basis sets for core-dependent properties

Includes: Supplementary data

Journal Articles

Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr₂ model system

Maximilian Amsler, Peter Deglmann, Matthias Degroote, Michael P. Kaicher, Matthew Kiser, Michael Kühn, Chandan Kumar, Andreas Maier, Georgy Samsonidze, Anna Schroeder, Michael Streif, Davide Vodola, Christopher Wever, QUTAC Material Science Working Group

J. Chem. Phys. 159, 044119 (2023)

https://doi.org/10.1063/5.0146934

Published: July 2023

View article titled, Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system

Journal Articles

CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H⁺) at 453 nm

Juan Soto, Daniel Peláez, Manuel Algarra

J. Chem. Phys. 158, 204301 (2023)

https://doi.org/10.1063/5.0147631

Published: May 2023

View article titled, CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H+) at 453 nm

Includes: Supplementary data

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

J. Chem. Phys. 158, 164116 (2023)

https://doi.org/10.1063/5.0145130

Published: April 2023

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

Includes: Supplementary data

Journal Articles

Multi-site reaction dynamics through multi-fragment density matrix embedding

Chenghan Li, Junjie Yang, Xing Zhang, Garnet Kin-Lic Chan

J. Chem. Phys. 158, 134105 (2023)

https://doi.org/10.1063/5.0142961

Published: April 2023

View article titled, Multi-site reaction dynamics through multi-fragment density matrix embedding

Includes: Supplementary data

Journal Articles

A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors

I. Agustín Aucar, Mariano T. Colombo Jofré, Gustavo A. Aucar

J. Chem. Phys. 158, 094306 (2023)

https://doi.org/10.1063/5.0141176

Published: March 2023

View article titled, A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors

Journal Articles

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Mark R. Pederson, Alexander I. Johnson, Kushantha P. K. Withanage, Sherab Dolma, Gustavo Bravo Flores, Zahra Hooshmand, Kusal Khandal, Peter O. Lasode, Tunna Baruah, Koblar A. Jackson

J. Chem. Phys. 158, 084101 (2023)

https://doi.org/10.1063/5.0135089

Published: February 2023

View article titled, Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Journal Articles

Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

Alexandre Faribault, Claude Dimo, Jean-David Moisset, Paul A. Johnson

J. Chem. Phys. 157, 214104 (2022)

https://doi.org/10.1063/5.0123911

Published: December 2022

View article titled, Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

Journal Articles

Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations

Hugh G. A. Burton

J. Chem. Phys. 157, 204109 (2022)

https://doi.org/10.1063/5.0122094

Published: November 2022

View article titled, Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations

Journal Articles

Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals

Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård

J. Chem. Phys. 157, 164106 (2022)

https://doi.org/10.1063/5.0106422

Published: October 2022

View article titled, Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals

Includes: Supplementary data

Journal Articles

Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?

S. Crisostomo, M. Levy, K. Burke

J. Chem. Phys. 157, 154106 (2022)

https://doi.org/10.1063/5.0105684

Published: October 2022

View article titled, Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?

Includes: Supplementary data

Journal Articles

Strong-field molecular ionization beyond the single active electron approximation

J.-N. Vigneau, T.-T. Nguyen-Dang, E. Charron, O. Atabek

J. Chem. Phys. 157, 134304 (2022)

https://doi.org/10.1063/5.0111636

Published: October 2022

View article titled, Strong-field molecular ionization beyond the single active electron approximation

Journal Articles

Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

Yuri Alexandre Aoto

J. Chem. Phys. 157, 084109 (2022)

https://doi.org/10.1063/5.0099102

Published: August 2022

View article titled, Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

Includes: Supplementary data

Journal Articles

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Włodzimierz Makulski, Juan J. Aucar, Gustavo A. Aucar

J. Chem. Phys. 157, 084306 (2022)

https://doi.org/10.1063/5.0096523

Published: August 2022

View article titled, Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments

Journal Articles

Impact of the current density on paramagnetic NMR properties

Yannick J. Franzke, Christof Holzer

J. Chem. Phys. 157, 031102 (2022)

https://doi.org/10.1063/5.0103898

Published: July 2022

View article titled, Impact of the current density on paramagnetic NMR properties

Includes: Supplementary data

Journal Articles

Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems

Elías Ríos, Diego R. Alcoba, Luis Lain, Alicia Torre, Ofelia B. Oña, Gustavo E. Massaccesi

J. Chem. Phys. 157, 014102 (2022)

https://doi.org/10.1063/5.0088125

Published: July 2022

View article titled, Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems

Includes: Supplementary data

Journal Articles

New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei

Yuriy Yu. Rusakov, Irina L. Rusakova

J. Chem. Phys. 156, 244112 (2022)

https://doi.org/10.1063/5.0096907

Published: June 2022

View article titled, New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei

Includes: Supplementary data

Journal Articles

Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

Werner Dobrautz, Aron J. Cohen, Ali Alavi, Emmanuel Giner

J. Chem. Phys. 156, 234108 (2022)

https://doi.org/10.1063/5.0088981

Published: June 2022

View article titled, Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

Journal Articles

Unphysical discontinuities, intruder states and regularization in GW methods

Enzo Monino, Pierre-François Loos

J. Chem. Phys. 156, 231101 (2022)

https://doi.org/10.1063/5.0089317

Published: June 2022

View article titled, Unphysical discontinuities, intruder states and regularization in GW methods

Includes: Supplementary data

NARROW

Topics

Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

On the specialization of Gaussian basis sets for core-dependent properties

Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr₂ model system

CASPT2 study of the electronic structure and photochemistry of protonated N-nitrosodimethylamine (NDMA-H⁺) at 453 nm

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

Multi-site reaction dynamics through multi-fragment density matrix embedding

A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors

Downward quantum learning from element 118: Automated generation of Fermi–Löwdin orbitals for all atoms

Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations

Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals

Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?

Strong-field molecular ionization beyond the single active electron approximation

Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model

Ammonia: The molecule for establishing ¹⁴N and ¹⁵N absolute shielding scales and a source of information on nuclear magnetic moments

Impact of the current density on paramagnetic NMR properties

Variational determination of the two-electron reduced density matrix within the doubly occupied configuration interaction framework: Treatments of triplet N-electron systems

New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei

Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

Unphysical discontinuities, intruder states and regularization in GW methods

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