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The Hylleraas– CI integrals in molecular, calculations. II. Three‐and four‐electron integrals and tests for two‐electron many‐center integrals
Author(s) -
LargoCabrerizo A.,
Urdaneta C.,
Lie G. C.,
Clementi E.
Publication year - 1987
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.560320767
Subject(s) - slater integrals , electron , physics , gaussian , center (category theory) , ground state , atom (system on chip) , order of integration (calculus) , atomic physics , quantum mechanics , mathematics , mathematical physics , chemistry , mathematical analysis , crystallography , computer science , embedded system
In a previous paper, formulas for two‐electron integrals over Cartesian Gaussian functions occurring in the Hylleraas‐ CI method have been given. This paper reports on the extension of those formula to three‐ and four‐electron integrals and presents test results obtained by using the two‐electron integrals for H 2 With only 2 p ‐type polarization functions on each atom, the ground state energy calculated for H 2 is only about 20 cm −1 higher than the exact value.