Premium
Multicenter molecular integrals using harmonic expansions of slater‐type orbitals and numerical integrations
Author(s) -
Jones Herbert W.,
Etemadi Babak
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560382440
Subject(s) - atomic orbital , type (biology) , slater integrals , slater type orbital , harmonic , molecular orbital , order of integration (calculus) , physics , computational chemistry , mathematics , quantum mechanics , mathematical analysis , chemistry , molecular orbital theory , molecule , ecology , biology , electron
Formula and analytic methods have previously been explored for the evaluation of multicenter molecular integrals over Slater‐type orbitals by employing the Löwdin α‐function approach. These procedures are greatly simplified by numerical integrations. The programming of this numerical approach is straight‐forward and hence can serve as a check on future developments.