Premium
Efficiency of the algorithms for the calculation of Slater molecular integrals in polyatomic molecules
Author(s) -
Fernández Rico J.,
López R.,
Ema I.,
Ramírez G.
Publication year - 2004
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.20131
Subject(s) - slater integrals , range (aeronautics) , decimal , gauss , symmetry (geometry) , algorithm , mathematics , order of integration (calculus) , type (biology) , multiple integral , computer science , quantum mechanics , physics , mathematical analysis , geometry , arithmetic , materials science , composite material , ecology , biology
The performances of the algorithms employed in a previously reported program for the calculation of integrals with Slater‐type orbitals are examined. The integrals are classified in types and the efficiency (in terms of the ratio accuracy/cost) of the algorithm selected for each type is analyzed. These algorithms yield all the one‐ and two‐center integrals (both one‐ and two‐electron) with an accuracy of at least 12 decimal places and an average computational time of very few microseconds per integral. The algorithms for three‐ and four‐center electron repulsion integrals, based on the discrete Gauss transform, have a computational cost that depends on the local symmetry of the molecule and the accuracy of the integrals, standard efficiency being in the range of eight decimal places in hundreds of microseconds. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1987–1994, 2004