4-center STO interelectron repulsion integrals with Coulomb Sturmians

Publikation: Bidrag til tidsskriftKonferenceartikelForskningfagfællebedømt

Abstract We present a method for evaluating 4-center electron repulsion integrals (ERI) for Slater-type orbitals by way of expansions in terms of Coulomb Sturmians. The ERIs can then be evaluated using our previously published methods for rapid evaluation of Coulomb Sturmians through hyperspherical harmonics. Numerical investigations are made of the efficiency in 1- and 2-center cases where the exact integrals can be evaluated.
BogserieAdvances in Quantum Chemistry
Sider (fra-til)133-146
Antal sider14
StatusUdgivet - 2018

ID: 212250864