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Progress in Hylleraas-CI Calculations on Boron

  • María Belén RUIZ
Chapter
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 22)

Abstract

Preliminary results on Hylleraas-Configuration Interaction calculations of the boron atom ground state are presented. The wave function consists of a 954 term Configuration Interaction part and 192 configurations including all interelectronic distances. An energy value of − 24. 64815076 a.u. was been obtained with a minimal orbital basis [4s3p2d]. Calculations with more configurations are in progress. Correct description of the electronic cusp is important, as discussed and the most recent benchmark calculations in the field are concisely reviewed. The computational techniques for matrix element evaluation are described. Those employed for the B atom can be readily used for C and N atoms, and further for the highly accurate calculation of the nonrelativistic energy of second row elements.

Keywords

Configuration Interaction Boron Neutron Capture Therapy Configuration Interaction Calculation Nonrelativistic Energy Wave Function Expansion 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgements

I would like to thank Philip E. Hoggan for the invitation to contribute to these Proceedings. I am indebted to James Sims for interesting discussions about the Hy-CI method, and for providing highly accurate results of three- and four-electron integrals to test the program code. The high precision Vkl, Condon and Shortley coefficients and triangle integral programs of James Sims and Stanley Hagstrom are greatly acknowledged. I would like to thank very much Carlos Bunge for helpful advice on the CI method. It is a pleasant duty to acknowledge Peter Otto for advising in efficient Fortran programming and for supporting this project. Finally, I am indebted to the anonymous Referee for the careful revision, valuable comments and insights.

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Copyright information

© Springer Science+Business Media B.V. 2012

Authors and Affiliations

  • María Belén RUIZ
    • 1
  1. 1.Department of Theoretical Chemistry of the Friedrich-Alexander-UniversityErlangen-NürnberErlangenGermany

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