Erik I. Tellgren

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: The results highlight the degree to which excitation energies can be approximated using the HO-LU gaps-at the infinite limit, this approximation works well for B3LYP, but not for the other functionals, where theHO-LU gap is significantly larger.

TL;DR: A third, distinct bonding mechanism is presented: perpendicular paramagnetic bonding, generated by the stabilization of antibonding orbitals in their perpendicular orientation relative to an external magnetic field, which underlies the strong bonding of H2 in the Σ3u+(1σg1σu*) triplet state and of He2 in their preferred perpendicular orientation in the external field.

TL;DR: A self-consistent field London-orbital computational scheme to perform gauge-origin independent nonperturbative calculations for molecules in strong magnetic fields is presented and preliminary applications of the newly developed code to the calculation of fourth-rank hypermagnetizabilities for a set of small molecules, benzene, and cyclobutadiene are presented.

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.