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Computer‐generated formulas for four‐center integrals over slater‐type orbitals
Author(s) -
Jones Herbert W.
Publication year - 1986
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.560290206
Subject(s) - atomic orbital , slater type orbital , slater determinant , center (category theory) , slater integrals , integer (computer science) , type (biology) , orbital overlap , physics , mathematics , electron , quantum mechanics , computational chemistry , mathematical physics , chemistry , molecular orbital theory , computer science , crystallography , biology , ecology , programming language
A triple infinite sum of formulas is generated by a computer algebra implementation of the Löwdin α function method (supplemented by a C matrix with integer elements that characterize an orbital) for a fourcenter two‐electron repulsion integral over 1 s Slater‐type orbitals, with screening constants of 1. In this example, one orbital is placed at the origin and the others at equal distances along the x , y , and z axes. Surprisingly few terms are needed for five figure accuracy. There should be no problem in generalizing these methods to all cases of four‐center integrals.