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New index functions for storing Gaunt coefficients
Author(s) -
Pinchon Didier,
Hoggan Philip E.
Publication year - 2007
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.21337
Subject(s) - angular momentum , spherical harmonics , work (physics) , index (typography) , atomic orbital , quantum number , physics , mathematics , computational physics , quantum mechanics , computer science , electron , world wide web
Abstract Gaunt coefficients express angular momentum conservation rules. They are therefore required in the combination of atomic orbitals. In this case, the angular factors are spherical harmonics and the Gaunt coefficients appear when their products are linearized. The Gaunt coefficients may be pre‐calculated and stored. This work describes new index functions for storing and retrieving the required Gaunt coefficients that are (almost) all nonzero. This strategy is closely related to that of Rasch and Yu, who have compared retrieval to that using recurrence relations and found it to be at least 20 times faster. Some improvements to their work will be found here and the index functions used are different. Only a few arithmetic operations are required to generate the index; therefore, its evaluation and handling takes a negligible time compared to its applications, notably molecular electronic integral evaluation. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007