A polynomial version of the generator coordinate Dirac-Fock method

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 D...

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Published inJournal of computational chemistry Vol. 25; no. 15; pp. 1904 - 1909
Main Authors Haiduke, Roberto L. A., De Macedo, Luiz G. M., Barbosa, Rugles C., Da Silva, Albérico B. F.
Format Journal Article
LanguageEnglish
Published New York John Wiley & Sons, Inc 30.11.2004
Subjects
basis sets
Gaussian-type orbitals
generator coordinate
relativistic
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Summary: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
Bibliography:ArticleID:JCC20115
FAPESP
istex:82BE830E35870FD381D9500319ADBADB7B5664B5
CNPq
ark:/67375/WNG-NFJ2VM70-5
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.20115