Simen Reine

TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.

TL;DR: A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field theories for the calculation of frequency-dependent molecular response properties and excitation energies is presented, based on a nonredundant exponential parametrization of the one-electron density matrix in the atomic-orbital basis, avoiding the use of canonical orbitals.

TL;DR: This paper presents a robust variational density-fitting scheme that allows for solving the fitting equations in local metrics instead of the traditional Coulomb metric, as required for linear scaling.

TL;DR: A linear-scaling implementation of Hartree-Fock and Kohn-Sham self-consistent field (SCF) theories is presented and illustrated with applications to molecules consisting of more than 1000 atoms, comparing favorably with the traditional SCF/DIIS scheme, converging smoothly and reliably in cases where the latter method fails.

TL;DR: A highly local approximate method for evaluating four‐center two‐electron integrals based on the resolution‐of‐the‐identity (RI) approximation and apply it to the construction of the Coulomb and exchange contributions to the Fock matrix.