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A polynomial version of the generator coordinate Dirac–Fock method

✍ Scribed by Roberto L. A. Haiduke; Luiz G. M. De Macedo; Rugles C. Barbosa; Albérico B. F. Da Silva

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
81 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A polynomial version of the Generator Coordinate Dirac–Fock (p‐GCDF) method is introduced and applied to develop Adapted Gaussian Basis Sets (AGBS) for helium‐ and beryllium‐like atomic species (He, Ne^+8^, Ar^+16^, Sn^+48^, Be, Ne^+6^, Ar^+14^, and Sn^+46^) and for Kr and Xe atoms. The Dirac–Fock–Coulomb and Dirac–Fock–Breit energies obtained with these basis sets are in excellent agreement with numerical finite‐difference calculations. Moreover, the sizes of the AGBS generated here with the p‐GCDF method are significantly smaller than the size of previous relativistic Gaussian basis sets. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1904–1909, 2004

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