Because the one-electron basis set limit is difficult to reach in correlated post-Hartree–Fock
ab initio calculations, the low-cost route of using methods that extrapolate to the estimated …

Calculation of the asymptotic convergence of energies and other properties to their complete
basis set (CBS) limit in Quantum Chemistry may be tedious, so a CBS Limit Extrapolation …

The leading cause of high expense in gold standard coupled cluster theory is that
calculations of electronic energies converge exceedingly slowly with an increased basis set …

It is shown that Hartree–Fock calculations using basis sets of the correlation consistent
family and arbitrary hierarchical numbers can be extrapolated to the complete basis set limit …

We examine the magnitude and the basis set convergence of post-coupled-cluster with
single, double, and perturbative triple excitations (CCSD (T)) contributions (up to …

The Hartree–Fock (HF) energy is shown to be extrapolatable from subminimal, minimal, and
extended basis sets. Unprecedentedly, it can be reliably extrapolated to the complete basis …

Fermionic Ansatz state preparation is a critical subroutine in many quantum algorithms such
as the variational quantum eigensolver for quantum chemistry and condensed-matter …

We suggest an extrapolation method to achieve the complete basis set limits of Hartree–
Fock (HF) and electron correlation (EC) energies of water molecules from the energies …

The potential use of small basis sets upon a low level of theory was studied on the
calculations of electronic properties (dipole moment, static polarisability and static …

Quantum mechanics lies at the foundation of all modern chemistry, but we have yet to
efficiently use it to accurately predict chemical properties of compounds. As Dirac noted …