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Journal Articles

On the rearrangement and dissociation mechanism of SiH 4 + in its triply-degenerate ground state

T. Mondal, A. J. C. Varandas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234302 (2024)
https://doi.org/10.1063/5.0213425
Published: June 2024
View article titled, On the rearrangement and dissociation mechanism of SiH 4 + in its triply-degenerate ground state
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Journal Articles

ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals

Editor’s Pick
James D. Green, Timothy J. H. Hele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164110 (2024)
https://doi.org/10.1063/5.0191373
Published: April 2024
View article titled, ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals
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Includes: Supplementary data
Journal Articles

Nested gausslet basis sets

Steven R. White, Michael J. Lindsey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234112 (2023)
https://doi.org/10.1063/5.0180092
Published: December 2023
View article titled, Nested gausslet basis sets
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Journal Articles

How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2

Jiří Hostaš, Kevin O. Pérez-Becerra, Patrizia Calaminici, Lizandra Barrios-Herrera, Maicon Pierre Lourenço, Alain Tchagang, Dennis R. Salahub, Andreas M. Köster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 184301 (2023)
https://doi.org/10.1063/5.0169409
Published: November 2023
View article titled, How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo<sub>4</sub>C<sub>2</sub>
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Includes: Supplementary data
Journal Articles

Derivation and reinterpretation of the Fermi–Amaldi functional

Ivan P. Bosko, Viktor N. Staroverov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 131101 (2023)
https://doi.org/10.1063/5.0166358
Published: October 2023
View article titled, Derivation and reinterpretation of the Fermi–Amaldi functional
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Journal Articles

A geminal theory based on the generalized electron pairing

Kaho Nakatani, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 211104 (2023)
https://doi.org/10.1063/5.0152555
Published: June 2023
View article titled, A geminal theory based on the generalized electron pairing
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Journal Articles

The Grassmann interpolation method for spin-unrestricted open-shell systems

Jake A. Tan, Ka Un Lao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214104 (2023)
https://doi.org/10.1063/5.0153440
Published: June 2023
View article titled, The Grassmann interpolation method for spin-unrestricted open-shell systems
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Includes: Supplementary data
Journal Articles

A comprehensive benchmark ab initio survey of the stationary points and products of the OH· + CH3OH system

Tibor Győri, Gábor Czakó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034301 (2023)
https://doi.org/10.1063/5.0133978
Published: January 2023
View article titled, A comprehensive benchmark <em>ab initio</em> survey of the stationary points and products of the OH· + CH<sub>3</sub>OH system
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Includes: Supplementary data
Journal Articles

How good are recent density functionals for ground and excited states of one-electron systems?

Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 174113 (2022)
https://doi.org/10.1063/5.0120515
Published: November 2022
View article titled, How good are recent density functionals for ground and excited states of one-electron systems?
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Includes: Supplementary data
Journal Articles

Broken-symmetry self-consistent GW approach: Degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets

Editor’s Pick
Pavel Pokhilko, Dominika Zgid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 144101 (2022)
https://doi.org/10.1063/5.0114080
Published: October 2022
View article titled, Broken-symmetry self-consistent GW approach: Degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets
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Includes: Supplementary data
Journal Articles

Atomic isotropic hyperfine properties for second row elements (Al–Cl)

David Feller, John F. Stanton, Ernest R. Davidson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 126101 (2022)
https://doi.org/10.1063/5.0114858
Published: September 2022
View article titled, Atomic isotropic hyperfine properties for second row elements (Al–Cl)
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Includes: Supplementary data
Journal Articles

Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations

Terrence L. Stahl, Samragni Banerjee, Alexander Yu. Sokolov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 044106 (2022)
https://doi.org/10.1063/5.0097333
Published: August 2022
View article titled, Quantifying and reducing spin contamination in algebraic diagrammatic construction theory of charged excitations
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Includes: Supplementary data
Journal Articles

Extraction of local spin-coupled states by second quantized operators

Kaho Nakatani, Masahiro Higashi, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 014112 (2022)
https://doi.org/10.1063/5.0092834
Published: July 2022
View article titled, Extraction of local spin-coupled states by second quantized operators
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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
Journal: The Journal of Chemical Physics
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 <em>N</em>-electron systems
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Includes: Supplementary data
Journal Articles

A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations

David A. Kreplin, Hans-Joachim Werner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214111 (2022)
https://doi.org/10.1063/5.0094292
Published: June 2022
View article titled, A combined first- and second-order optimization method for improving convergence of Hartree–Fock and Kohn–Sham calculations
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Includes: Supplementary data
Journal Articles

A power series approximation in symmetry projected coupled cluster theory

Ruiheng Song, Thomas M. Henderson, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104105 (2022)
https://doi.org/10.1063/5.0080165
Published: March 2022
View article titled, A power series approximation in symmetry projected coupled cluster theory
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Journal Articles

Atomic isotropic hyperfine properties for first row elements (B–F) revisited

David Feller, John F. Stanton, Ernest R. Davidson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 034304 (2022)
https://doi.org/10.1063/5.0080155
Published: January 2022
View article titled, Atomic isotropic hyperfine properties for first row elements (B–F) revisited
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Includes: Supplementary data
Journal Articles

Property-optimized Gaussian basis sets for lanthanides

Dmitrij Rappoport
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 124102 (2021)
https://doi.org/10.1063/5.0065611
Published: September 2021
View article titled, Property-optimized Gaussian basis sets for lanthanides
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Includes: Supplementary data
Journal Articles

Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation

Yavuz Alagöz, Aslı Ünal, Uğur Bozkaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 114104 (2021)
https://doi.org/10.1063/5.0061351
Published: September 2021
View article titled, Efficient implementations of the symmetric and asymmetric triple excitation corrections for the orbital-optimized coupled-cluster doubles method with the density-fitting approximation
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Journal Articles

Ab initio molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature

Editor’s Pick
Tanner Culpitt, Laurens D. M. Peters, Erik I. Tellgren, Trygve Helgaker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024104 (2021)
https://doi.org/10.1063/5.0055388
Published: July 2021
View article titled, <em>Ab initio</em> molecular dynamics with screened Lorentz forces. I. Calculation and atomic charge interpretation of Berry curvature
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Includes: Supplementary data