Buchumschlag

A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Barman, Aditya, Jones, Gregory H., Martin, Jan M. L.
Format:	Preprint
Veröffentlicht:	2026
Schlagworte:	Chemical Physics
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

FNO-CCSDTQ(5)$_Λ$ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistry
von: Jones, Gregory H., et al.
Veröffentlicht: (2026)

Does basis set superposition error significantly affect post-CCSD(T) corrections?
von: Fishman, Vladimir, et al.
Veröffentlicht: (2024)

W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approaches
von: Semidalas, Emmanouil, et al.
Veröffentlicht: (2023)

Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
von: Barman, Aditya, et al.
Veröffentlicht: (2026)

On the sensitivity of computed partial charges toward basis set and (exchange-)correlation treatment
von: Mehta, Nisha, et al.
Veröffentlicht: (2023)

Revisiting the thermochemistry of chlorine fluorides
von: Sánchez, H. R.
Veröffentlicht: (2016)

Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
von: Traore, Diata, et al.
Veröffentlicht: (2024)

Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
von: Lambie, S., et al.
Veröffentlicht: (2025)

A density-fitting implementation of the density-based basis-set correction method
von: Heßelmann, Andreas, et al.
Veröffentlicht: (2023)

Prospects for rank-reduced CCSD(T) in the context of high-accuracy thermochemistry
von: Zhao, Tingting, et al.
Veröffentlicht: (2024)

Density Functional Theory Calculations of the thermochemistry of the dehydration of 2-propanol
von: Mananga, Eugene Stephane, et al.
Veröffentlicht: (2024)

Basis set extrapolation from the vanishing counterpoise correction condition
von: Fishman, Vladimir, et al.
Veröffentlicht: (2024)

Double-hybrid density-functional theory with density-based basis-set correction
von: Znaïda, Aurore, et al.
Veröffentlicht: (2025)

Adaptive atomic basis sets
von: Khan, Danish, et al.
Veröffentlicht: (2024)

A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
von: Højlund, Mads Greisen, et al.
Veröffentlicht: (2024)

pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
von: Fishman, Vladimir, et al.
Veröffentlicht: (2026)

Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
von: Surjuse, Kshitijkumar A., et al.
Veröffentlicht: (2026)

Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
von: Humer, Moritz, et al.
Veröffentlicht: (2026)

Hybrid gausslet/Gaussian basis sets
von: Qiu, Yiheng, et al.
Veröffentlicht: (2021)

Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations
von: Jeszenszki, Péter, et al.
Veröffentlicht: (2025)

Toward an affordable density-based measure for the quality of a coupled cluster calculation
von: Jones, Gregory H., et al.
Veröffentlicht: (2025)

General-order open-shell coupled-cluster method with partial-spin adaptation II: further formulations, simplifications, implementations, and numerical results
von: Wang, Cong
Veröffentlicht: (2024)

One-particle operator representation over two-particle basis sets for relativistic QED computations
von: Hollósy, Péter, et al.
Veröffentlicht: (2024)

Newton optimization for the Multiconfiguration Self Consistent Field method at the basis set limit: closed-shell two-electron systems
von: Dinvay, Evgueni, et al.
Veröffentlicht: (2025)

Data-driven complete basis set limit estimates from a minimal auxiliary basis
von: Grimblat, Nicolas, et al.
Veröffentlicht: (2026)

Gaussian basis sets for all-electron excited-state calculations of large molecules
von: Pasquier, Rémi, et al.
Veröffentlicht: (2025)

Compact Gaussian basis sets for stochastic DFT calculations
von: Fabian, Marcel David, et al.
Veröffentlicht: (2025)

Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
von: Arias-Martinez, Juan E., et al.
Veröffentlicht: (2023)

A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
von: Zhang, Chaoqun, et al.
Veröffentlicht: (2024)

Post-CCSD(T) corrections in the S66 noncovalent interactions benchmark
von: Semidalas, Emmanouil, et al.
Veröffentlicht: (2024)

Extending the definition of atomic basis sets to atoms with fractional nuclear charge
von: Domenichini, Giorgio
Veröffentlicht: (2024)

Geometric direct minimization for low-spin restricted open-shell Hartree-Fock
von: Burton, Hugh G. A.
Veröffentlicht: (2025)

Importance profiles. Visualization of atomic basis set requirements
von: Lehtola, Susi
Veröffentlicht: (2023)

Predicting complete basis set limit quasiparticle energies from triple-$ζ$ calculations
von: Baum, Dario, et al.
Veröffentlicht: (2025)

General-order open-shell coupled-cluster method with partial spin adaptation I: formulations
von: Wang, Cong
Veröffentlicht: (2024)

Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
von: Kumar, Ashutosh, et al.
Veröffentlicht: (2020)

Post-CCSD(T) corrections to bond distances and vibrational frequencies: the power of $Λ$
von: Spiegel, Maciej, et al.
Veröffentlicht: (2023)

Sinc basis set for molecular orbitals calculation of cavity in 1D
von: Yan, Xueyuan
Veröffentlicht: (2025)

A new "gold standard": perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
von: Windom, Zachary W., et al.
Veröffentlicht: (2024)

Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculations
von: Antonini, Nicolo', et al.
Veröffentlicht: (2025)