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Evaluation of GTO molecular integrals
Author(s) -
Harris Frank E.
Publication year - 1983
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.560230429
Subject(s) - recursion (computer science) , bessel function , function (biology) , gaussian , fraction (chemistry) , computer science , atomic orbital , mathematics , algorithm , computational science , statistical physics , physics , quantum mechanics , chemistry , chromatography , evolutionary biology , biology , electron
Methods for evaluating the function F m ( t ) occurring in molecular integrals over Gaussian‐type orbitals are reviewed and extended. Formulas based on Bessel function and continued‐fraction expansions are analyzed. The recommended evaluation procedures, embodied in a portable computer program, involve Padé approximations for various argument intervals and use recursion in m . The program is economical in storage requirements and faster than those in current use.