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Effects of Basis Set Contraction in Relativistic Calculations on Neon, Argon andGermanium

机译：相对论计算中基集集缩对氖，氩和锗的影响

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Calculations on neon, argon, and germanium have been performed with basis sets ofcontracted and uncontracted Gaussian-type functions. Both relativistic and non-relativistic Hartree-Fock and many-body perturbation theory calculations have been performed with the intent of observing to what extent basis set contraction affects calculated relativistic and correlation contributions to total atomic energy. It is found that even severe contraction has relatively little effect on calculated relativistic effects. Most non-relativistic molecular electronic structure calculations are done with basis sets of Gaussian-type functions (GTF). Multicenter integrals over GTF can be written in analytic form and may thus be evaluated faster and more accurately than can those integrals taken over exponential functions. Gaussians behave correctly at neither short nor long range, however, and it is necessary to use a greater expansion length of GTF, especially those which describe the region near the origin, than of exponential functions to attain the same accuracy. (jes)

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