Avery, John Scales4; Avery, James Emil5; Aquilanti, Vincenzo3; Caligiana, Andrea3
1 Department of Computer Science, Faculty of Science, Københavns Universitet2 Department of Chemistry, Faculty of Science, Københavns Universitet3 Dipartimento di Chimica, Università di Perugia4 Department of Chemistry, Faculty of Science, Københavns Universitet5 Department of Computer Science, Faculty of Science, Københavns Universitet
The generalized Sturmian method for atomic and molecular electronic structure calculations is a direct configuration interaction method in which the configurations are chosen to be isoenergetic solutions of an approximate N-electron Schrödinger equation with a weighted potential, $\beta_\nu V_0$. The weighting factors $\beta_\nu$ are especially chosen so that all the configurations in the basis set correspond to the same energy regardless of their quantum numbers. In this paper, the generalized Sturmian method is used to calculate excited states, densities, polarizabilities, and natural orbitals of few-electron atoms and ions.
Advances in Quantum Chemistry, 2004, Vol 47, p. 157-176
The Faculty of Science; Sturm-baser; den generalisede Sturm-metode; atomspektre; elektrontæthed; polarisabilitet; naturlige orbitaler; Sturmian bases; generalized Sturmian method; atomic spectra; electron density; polarizability; natural orbitals; configuration interaction; Sturmians