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Hylleraas– CI with linked correlation terms
Author(s) -
Kleindienst H.,
Lüchow A.
Publication year - 1993
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.560450111
Subject(s) - ansatz , wave function , ground state , reduction (mathematics) , atom (system on chip) , function (biology) , energy (signal processing) , chemistry , atomic physics , state (computer science) , physics , correlation function (quantum field theory) , quantum mechanics , computational chemistry , mathematics , algorithm , computer science , geometry , evolutionary biology , biology , embedded system , dielectric
Hylleraas– CI calculations with linked correlation terms of the form r p ijr q klare discussed. Formulas for the integration of the angular part are deduced and a method for the reduction of the radial part to auxiliary integrals is given. In the case of the Li atom, it is shown that for the calculation of the ground‐state energy an ansatz for the wave function with at most two factors r p ijr q klis sufficient to achieve spectroscopic accuracy. © 1993 John Wiley & Sons, Inc.