Saved in:
| Main Authors: | Mehta, Nisha, Martin, Jan M. L. |
|---|---|
| Format: | Preprint |
| Published: |
2023
|
| Subjects: | |
| Online Access: | https://arxiv.org/abs/2309.12184 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen Bonding
by: Mehta, Nisha, et al.
Published: (2024)
by: Mehta, Nisha, et al.
Published: (2024)
pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
by: Fishman, Vladimir, et al.
Published: (2026)
by: Fishman, Vladimir, et al.
Published: (2026)
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
by: Barman, Aditya, et al.
Published: (2026)
by: Barman, Aditya, et al.
Published: (2026)
Does basis set superposition error significantly affect post-CCSD(T) corrections?
by: Fishman, Vladimir, et al.
Published: (2024)
by: Fishman, Vladimir, et al.
Published: (2024)
Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations
by: Jeszenszki, Péter, et al.
Published: (2025)
by: Jeszenszki, Péter, et al.
Published: (2025)
Extending the definition of atomic basis sets to atoms with fractional nuclear charge
by: Domenichini, Giorgio
Published: (2024)
by: Domenichini, Giorgio
Published: (2024)
Adaptive atomic basis sets
by: Khan, Danish, et al.
Published: (2024)
by: Khan, Danish, et al.
Published: (2024)
Density functional theory for fractional charge: Locality, size consistency, and exchange-correlation
by: Kong, Jing
Published: (2022)
by: Kong, Jing
Published: (2022)
All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
by: Jeszenszki, Péter, et al.
Published: (2021)
by: Jeszenszki, Péter, et al.
Published: (2021)
Coupling between thermochemical contributions of subvalence correlation and of higher-order post-CCSD(T) correlation effects -- a step toward `W5 theory'
by: Barman, Aditya, et al.
Published: (2026)
by: Barman, Aditya, et al.
Published: (2026)
One-particle operator representation over two-particle basis sets for relativistic QED computations
by: Hollósy, Péter, et al.
Published: (2024)
by: Hollósy, Péter, et al.
Published: (2024)
Hybrid gausslet/Gaussian basis sets
by: Qiu, Yiheng, et al.
Published: (2021)
by: Qiu, Yiheng, et al.
Published: (2021)
Accurate extrapolation of MP2 correlation energies for small correlation-consistent core-valence basis sets
by: Fabiano, E., et al.
Published: (2025)
by: Fabiano, E., et al.
Published: (2025)
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
by: Hapka, Michał, et al.
Published: (2025)
by: Hapka, Michał, et al.
Published: (2025)
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
by: Traore, Diata, et al.
Published: (2024)
by: Traore, Diata, et al.
Published: (2024)
Data-driven complete basis set limit estimates from a minimal auxiliary basis
by: Grimblat, Nicolas, et al.
Published: (2026)
by: Grimblat, Nicolas, et al.
Published: (2026)
Gaussian basis sets for all-electron excited-state calculations of large molecules
by: Pasquier, Rémi, et al.
Published: (2025)
by: Pasquier, Rémi, et al.
Published: (2025)
Compact Gaussian basis sets for stochastic DFT calculations
by: Fabian, Marcel David, et al.
Published: (2025)
by: Fabian, Marcel David, et al.
Published: (2025)
The exchange-correlation dipole moment dispersion method
by: Bryenton, Kyle R, et al.
Published: (2025)
by: Bryenton, Kyle R, et al.
Published: (2025)
Importance profiles. Visualization of atomic basis set requirements
by: Lehtola, Susi
Published: (2023)
by: Lehtola, Susi
Published: (2023)
Auxiliary field quantum Monte Carlo at the basis set limit: application to lattice constants
by: Humer, Moritz, et al.
Published: (2026)
by: Humer, Moritz, et al.
Published: (2026)
Basis set extrapolation from the vanishing counterpoise correction condition
by: Fishman, Vladimir, et al.
Published: (2024)
by: Fishman, Vladimir, et al.
Published: (2024)
W4$Λ$: leveraging $Λ$ coupled cluster for accurate computational thermochemistry approaches
by: Semidalas, Emmanouil, et al.
Published: (2023)
by: Semidalas, Emmanouil, et al.
Published: (2023)
Dynamic exchange-correlation effects in the strongly coupled electron liquid
by: Dornheim, Tobias, et al.
Published: (2024)
by: Dornheim, Tobias, et al.
Published: (2024)
Charge-sensitive vibrational modes in BEDT-TTF salts: Signatures of charge ordering and site charge
by: Priya, Savita, et al.
Published: (2026)
by: Priya, Savita, et al.
Published: (2026)
Fast adaptive discontinuous basis sets for electronic structure
by: Pan, Yulong, et al.
Published: (2025)
by: Pan, Yulong, et al.
Published: (2025)
Double-hybrid density-functional theory with density-based basis-set correction
by: Znaïda, Aurore, et al.
Published: (2025)
by: Znaïda, Aurore, et al.
Published: (2025)
Van-der-Waals exchange-correlation functionals and their high pressure and warm dense matter applications
by: Vorberger, Jan, et al.
Published: (2025)
by: Vorberger, Jan, et al.
Published: (2025)
Benchmarking and contrasting exchange-correlation functional differences in response to static correlation in unrestricted Kohn-Sham and a hybrid 1-electron reduced density matrix functional theory
by: Gibney, Daniel, et al.
Published: (2025)
by: Gibney, Daniel, et al.
Published: (2025)
Predicting complete basis set limit quasiparticle energies from triple-$ζ$ calculations
by: Baum, Dario, et al.
Published: (2025)
by: Baum, Dario, et al.
Published: (2025)
Exact and model exchange-correlation potentials for open-shell systems
by: Kanungo, Bikash, et al.
Published: (2023)
by: Kanungo, Bikash, et al.
Published: (2023)
A bivariational, stable and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
by: Højlund, Mads Greisen, et al.
Published: (2024)
by: Højlund, Mads Greisen, et al.
Published: (2024)
Sinc basis set for molecular orbitals calculation of cavity in 1D
by: Yan, Xueyuan
Published: (2025)
by: Yan, Xueyuan
Published: (2025)
Automatic generation of density fitting auxiliary basis sets for all electron Dirac-Kohn-Sham calculations
by: Antonini, Nicolo', et al.
Published: (2025)
by: Antonini, Nicolo', et al.
Published: (2025)
Copula approach to exchange-correlation hole in many-electron systems with strong correlations
by: Wang, JingChun, et al.
Published: (2022)
by: Wang, JingChun, et al.
Published: (2022)
Assessing exchange-correlation functionals for heterogeneous catalysis of nitrogen species
by: Kim, Honghui, et al.
Published: (2024)
by: Kim, Honghui, et al.
Published: (2024)
Wavefunction optimization at the complete basis set limit with Multiwavelets and DMRG
by: Nibbi, Martina, et al.
Published: (2025)
by: Nibbi, Martina, et al.
Published: (2025)
Comment on "Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets"
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)
A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions
by: Zhang, Chaoqun, et al.
Published: (2024)
by: Zhang, Chaoqun, et al.
Published: (2024)
Projected Augmented Waves (PAW) motivated mixed basis sets for small molecules
by: Goldstein, Garry
Published: (2024)
by: Goldstein, Garry
Published: (2024)
Similar Items
-
Exploring the Influence of (n-1)d Subvalence Correlation and of Spin-Orbit Coupling on Chalcogen Bonding
by: Mehta, Nisha, et al.
Published: (2024) -
pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
by: Fishman, Vladimir, et al.
Published: (2026) -
A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
by: Barman, Aditya, et al.
Published: (2026) -
Does basis set superposition error significantly affect post-CCSD(T) corrections?
by: Fishman, Vladimir, et al.
Published: (2024) -
Spin-dependent terms of the Breit-Pauli Hamiltonian evaluated with an explicitly correlated Gaussian basis set for molecular computations
by: Jeszenszki, Péter, et al.
Published: (2025)