Dan Jonsson

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: In this article, the authors derived various related residues for multiconfigurational self-consistent field reference states and gave compact computable expressions which render the possibil...

TL;DR: D density-functional theory for time-dependent response functions up to and including cubic response is presented, and it is shown that a treatment of the response of the density beyond the local density approximation gives a significant effect.

TL;DR: In this paper, the linear polarizability, α, and second hyperpolarizability of C60 in gas phase have been computed by ab initio cubic response theory in the random phase approximation and with an efficien...

TL;DR: In this paper, the authors presented fully analytical ab initio calculations of the electric polarizability, the second hyperpolarizability and the magnetizability of the fullerenes C70 and C84 at the selfconsistent field level of theory using large basis sets and London atomic orbitals in order to obtain gauge-origin independent results.