Evaluation of Hylleraas-CI atomic integrals. III. Two-electron kinetic energy integrals

  • María Belén Ruiz
Original Paper


This paper is the part III of a series about the evaluation of Hylleraas-Configuration Interaction (Hy-CI) integrals by the method of direct integration over the interelectronic coordinates. The two-electron kinetic-energy integrals have been derived using the Hamiltonian in Hylleraas coordinates. We have improved the algorithm used in part II of this series and obtained general expressions. The method used for the two-electron integrals can be used in the same fashion for the evaluation of the three-electron ones. The formulas shown here have been tested in actual Hy-CI calculations of two-electron systems. The two-electron kinetic energy integrals values agree with the ones obtained using the Kolos and Roothaan transformation. The effectiveness of the different methods is discussed.


Hylleraas-Configuration Interaction Two-electron integrals Kinetic-energy integrals Slater orbitals 


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Copyright information

© Springer Science+Business Media, LLC 2011

Authors and Affiliations

  1. 1.Department of Theoretical Chemistry of the Friedrich-Alexander-University Erlangen-NürnbergErlangenGermany

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