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Iterative introduction of integral approximations with error bounds in SCF calculations
Author(s) -
Jafri J. A.,
Whitten J. L.
Publication year - 1976
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.560100302
Subject(s) - convergence (economics) , wave function , approximation error , function (biology) , mathematics , matrix (chemical analysis) , scheme (mathematics) , error function , set (abstract data type) , mathematical analysis , physics , quantum mechanics , chemistry , algorithm , computer science , chromatography , evolutionary biology , economics , biology , programming language , economic growth
Another possible application of a previously reported approximation theory for electron repulsion integrals using rigorous error bounds is considered by incorporating the electron density matrix in the approximation scheme. Error bounds are set on the contribution of a given integral to the total energy for a given molecular wave‐function; the wave‐function is then refined cyclically and additional integrals are computed exactly if necessary until convergence is achieved.