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Calculation of the one‐electron two‐center integrals with STOS using recurrence‐based algorithms
Author(s) -
Fernández Rico J.,
López R.,
Ramírez G.
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090710
Subject(s) - center (category theory) , stability (learning theory) , simple (philosophy) , recurrence relation , set (abstract data type) , order of integration (calculus) , slater integrals , algorithm , mathematics , electron , mathematical analysis , computer science , physics , quantum mechanics , chemistry , crystallography , epistemology , machine learning , programming language , philosophy
We present a new algorithm for the calculation of two‐center one‐electron integrals with STOS based on two sets of recurrence relations. The first one enables us to calculate any of these integrals in terms of a few “basic integrals.” Furthermore, these basic integrals are written in terms of certain auxiliary functions which can be obtained through the second set of relations from only two starting values. We give also simple formulas for these starting quantities. Finally, the numerical stability, accuracy, and speed of the different steps of the algorithm are analyzed.