David Michael P. Mingos, Peter Day, Jens Peder Dahl
1 Department of Chemistry, Faculty of Science, Københavns Universitet2 Department of Computer Science, Faculty of Science, Københavns Universitet3 Department of Chemistry, Faculty of Science, Københavns Universitet4 Department of Computer Science, Faculty of Science, Københavns Universitet
The theory of Sturmians and generalized Sturmians is reviewed. It is shown that when generalized Sturmians are used as basis functions, calculations on the spectra and physical properties of few-electron atoms can be performed with great ease and good accuracy. The use of many-center Coulomb Sturmians as basis functions in calculations on N-electron molecules is also discussed. Basis sets of this type are shown to have many advantages over other types of ETO’s, especially the property of automatic scaling.
Structure and Bonding, 2012, p. 53-99
The Faculty of Science; Exponential-type orbitals; Generalized Sturmians; Hyperspherical harmonics; Interelectron repulsion integrals