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The use of gaussian nuclear charge distributions for the calculation of relativistic electronic wavefunctions using basis set expansions

✍ Scribed by O. Visser; P.J.C. Aerts; D. Hegarty; W.C. Nieuwpoort

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 416 KB
Volume: 134
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80008-8

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✦ Synopsis

It is demonstrated that the use of a Gaussian charge distribution to represent the nucleus is advantageous in relativistic quantum chemical basis set expansion calculations. It removes the singularity at the origin of the Dirac wavefunction, leading to a more rapid convergence of the ground-state energy expectation value as a function of basis set size and to a large reduction in the exponents of the optimized basis sets. Hence, smaller basis sets can be used for HFD calculations.

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