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Improved algorithm for the calculation of one‐electron two‐center integrals with STOs
Author(s) -
Rico J. Fernández,
López R.,
Ramírez G.
Publication year - 1989
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.540100703
Subject(s) - range (aeronautics) , center (category theory) , mathematics , function (biology) , recurrence relation , algorithm , combinatorics , chemistry , materials science , crystallography , evolutionary biology , composite material , biology
In a previous article (J. Fernández Rico, R. López and G. Ramírez, J. Comp. Chem. , 9 , 790 (1988)) we have proposed the calculation of molecular integrals involving STOs by means of some recurrence relations which use two sets ( h and H ) of overlap integrals (basic matrices). In the present paper, we derive explicit expressions of these integrals employing the two‐range expansion of the 0s‐function. This approach yields equations for the elements of the two basic matrices in terms of two further matrices, k ( x , y ) and i ( x , y ), and some auxiliary functions. Relations between the elements of these matrices and the functions are thoroughly explored and numerical tests are included for illustrating the behavior of the method.