:: Library Catalog

Imagen de Portada

Guardado en:

Detalles Bibliográficos
Autores principales:	Barman, Aditya, Jones, Gregory H., Martin, Jan M. L.
Formato:	Preprint
Publicado:	2026
Materias:	Chemical Physics
Acceso en línea:	https://arxiv.org/abs/2605.19860
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

Ejemplares similares

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

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

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

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

Revisiting the thermochemistry of chlorine fluorides
por: Sánchez, H. R.
Publicado: (2016)

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

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

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

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

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

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

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

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

Adaptive atomic basis sets
por: Khan, Danish, et al.
Publicado: (2024)

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

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

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

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

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

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

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

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

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

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

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

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

Compact Gaussian basis sets for stochastic DFT calculations
por: Fabian, Marcel David, et al.
Publicado: (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
por: Arias-Martinez, Juan E., et al.
Publicado: (2023)

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

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

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

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

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

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

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

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

Fast adaptive discontinuous basis sets for electronic structure
por: Pan, Yulong, et al.
Publicado: (2025)

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

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

Simulating open-system molecular dynamics on analog quantum computers
por: Olaya-Agudelo, V. C., et al.
Publicado: (2024)