:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Kumar, Ashutosh, Neese, Frank, Valeev, Edward F.
Format:	Preprint
Published:	2020
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2008.03237
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Why are diffuse atomic orbitals needed for accurate electronic wave functions of even neutral molecules?
by: Powell, Samuel R., et al.
Published: (2025)

"Best" iterative coupled-cluster triples model: More evidence for 3CC
by: Teke, Nakul, et al.
Published: (2024)

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

Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)]
by: Valeev, Edward F., et al.
Published: (2020)

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)

Relativistic coupled cluster with completely renormalized and perturbative triples corrections
by: Yuwono, Stephen H., et al.
Published: (2024)

Physics-Driven Construction of Compact Primitive Gaussian Density Fitting Basis Sets
by: Surjuse, Kshitijkumar A., et al.
Published: (2025)

Orbital Anatomy of Self-Interaction in Kohn-Sham Density Functional Theory
by: Slattery, Samuel A., et al.
Published: (2024)

SAP-X2C: Optimally-Simple Two-Component Relativistic Hamiltonian With Size-Intensive Picture Change
by: Surjuse, Kshitijkumar A., et al.
Published: (2026)

Efficient construction of canonical polyadic approximations of tensor networks
by: Pierce, Karl, et al.
Published: (2022)

Implementation of McMurchie-Davidson algorithm for Gaussian AO integrals suited for SIMD processors
by: Asadchev, Andrey, et al.
Published: (2025)

Memory-Efficient Recursive Evaluation of 3-Center Gaussian Integrals
by: Asadchev, Andrey, et al.
Published: (2022)

Kohn-Sham density encoding rescues coupled cluster theory for strongly correlated molecules
by: Zamani, Abdulrahman Y., et al.
Published: (2026)

Robust approximation of tensor networks: application to grid-free tensor factorization of the Coulomb interaction
by: Pierce, Karl, et al.
Published: (2020)

Towards Balanced Description of Ground and Excited States with Transcorrelated F12 Methods
by: Masteran, Conner, et al.
Published: (2025)

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

Pauli propagation enables fast classical simulation of strongly correlated quantum systems
by: Shrikhande, Chinmay, et al.
Published: (2025)

3-center and 4-center 2-particle Gaussian AO integrals on modern accelerated processors
by: Asadchev, Andrey, et al.
Published: (2024)

Hyperfine van der Waals repulsion between open-shell polar molecules
by: Walraven, Etienne F., et al.
Published: (2025)

Robust Pipek-Mezey Orbital Localization in Periodic Solids
by: Clement, Marjory C., et al.
Published: (2021)

Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitations
by: Zhao, Hewang, et al.
Published: (2025)

Slimmer Geminals For Accurate F12 Electronic Structure Models
by: Powell, Samuel R., et al.
Published: (2025)

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

Relativistic unitary coupled cluster method for ground-state molecular properties
by: Majee, Kamal, et al.
Published: (2025)

DMRG-tailored coupled cluster method in the 4c-relativistic domain: General implementation and application to the NUHFI and NUF$_3$ molecules
by: Višňák, Jakub, et al.
Published: (2024)

Exact and model exchange-correlation potentials for open-shell systems
by: Kanungo, Bikash, et al.
Published: (2023)

Revisiting Artifacts of Kohn-Sham Density Functionals for Biosimulation
by: Slattery, Samuel A., et al.
Published: (2024)

All-order relativistic computations for atoms and molecules using an explicitly correlated Gaussian basis
by: Jeszenszki, Péter, et al.
Published: (2021)

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
by: Szenes, Kalman, et al.
Published: (2025)

Rank-reduced equation-of-motion coupled cluster triples: an accurate and affordable way of calculating electronic excitation energies
by: Michalak, Piotr, et al.
Published: (2024)

An "ultimate" coupled cluster method based entirely on $T_2$
by: Windom, Zachary W., et al.
Published: (2024)

Quantum mechanical dataset of 836k neutral closed shell molecules with upto 5 heavy atoms from CNOFSiPSClBr
by: Khan, Danish, et al.
Published: (2024)

Deriving the Redfield equation for electronically open molecules
by: Sannes, Bendik Stoa, et al.
Published: (2024)

Frozen natural spinors for Cholesky decomposition based two-component relativistic coupled cluster method
by: Chamoli, Somesh, et al.
Published: (2024)

A finite-element Delta-Sternheimer approach for computing accurate all-electron RPA correlation energies of polyatomic molecules
by: Peng, Hao, et al.
Published: (2025)

Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
by: Janesko, Benjamin G.
Published: (2025)

A new family of seniority-restricted coupled cluster methods
by: Miranda-Quintana, Ramón Alain, et al.
Published: (2025)

A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
by: Mandal, Sujan, et al.
Published: (2026)

Coupled cluster theory for nonadiabatic dynamics: nuclear gradients and nonadiabatic couplings in similarity constrained coupled cluster theory
by: Kjønstad, Eirik F., et al.
Published: (2024)

Aufbau suppressed coupled cluster as a post-linear-response method
by: Quady, Trine Kay, et al.
Published: (2025)