A new open-shell CCSDTQ implementation and its application to the basis set convergence of post-CCSDT(Q) corrections in computational thermochemistry
Open Access
- 17 August 2026
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 898
Abstract
No abstract availableFunding Information
- Minerva Foundation
- National Science Foundation
- Division of Chemistry (CHE-2430408)
This publication has 56 references indexed in Scilit:
- FNO-CCSDTQ(5)Λ as an economical alternative for connected quintuple excitations contributions in coupled cluster thermochemistryChemical Physics Letters, 2026
- W4Λ: Leveraging Λ Coupled-Cluster for Accurate Computational Thermochemistry ApproachesThe Journal of Physical Chemistry A, 2024
- Quantum mechanical thermochemical predictions 100 years after the Schrödinger equation2022
- W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol–1 AccuracyJournal of Chemical Theory and Computation, 2015
- Exact decoupling of the relativistic Fock operatorTheoretical Chemistry Accounts, 2012
- Spin contamination in XOO radicals X = F, Cl, Br, HO: How is the investigation of the HOOO radical affectedChemical Physics Letters, 2008
- Investigation of an asymmetric triple-excitation correction for coupled-cluster energiesInternational Journal of Quantum Chemistry, 1998
- A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximationTheoretical Chemistry Accounts, 1996
- On the theoretical determination of the electron affinity of ozoneTheoretical Chemistry Accounts, 1993
- A fifth-order perturbation comparison of electron correlation theoriesChemical Physics Letters, 1989