Molecular integrals for slater type orbitals using coulomb sturmians

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

The use of Slater type orbitals in molecular calculations is hindered by the slowness of integral evaluation. In the present paper, we introduce a method for overcoming this problem by expanding STO's in terms of Coulomb Sturmians, for which the problem of evaluating molecular integrals rapidly has been satisfactorily solved using methods based on the theory of hyperspherical harmonics.
OriginalsprogEngelsk
TidsskriftJournal of Mathematical Chemistry
Vol/bind52
Udgave nummer1
Sider (fra-til)301-312
Antal sider12
ISSN0259-9791
DOI
StatusUdgivet - 12 jan. 2014

ID: 65372547