Is It Worth Running the Hartree-Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory?

par Šimunek, Ján
Publié dans: Journal of computational chemistry (2025)

Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure

par Baldes, Alexander
Publié dans: Journal of computational chemistry (2011)