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- W1497388708 abstract "The nature of basis sets suitable for 4-component relativistic calculations is described. The solutions to the Dirac equation for the hydrogen atom yield the fundamental properties that such basis functions must satisfy. One requirement is that the basis sets for the large and small component be kinetically balanced, and the consequences of this are discussed. Schemes for the optimization of basis sets and choice of symmetry and shell structure is discussed, as well as the advantages offered the use of family sets for scalar basis sets. Special considerations are also required for the description of correlation and polarization in these calculations. Finally the applicability of finite basis sets in actual applications is discussed" @default.
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- W1497388708 date "2002-01-01" @default.
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- W1497388708 title "Chapter 5 Basis sets for relativistic calculations" @default.
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- W1497388708 doi "https://doi.org/10.1016/s1380-7323(02)80031-0" @default.
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