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An accurate relativistic universal Gaussian basis set for hydrogen through Nobelium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models

✍ Scribed by Roberto L. A. Haiduke; Luiz G. M. de Macedo; Albérico B. F. da Silva

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
98 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

An accurate relativistic universal Gaussian basis set (RUGBS) from H through No without variational prolapse has been developed by employing the Generator Coordinate Dirac–Fock (GCDF) method. The behavior of our RUGBS was tested with two nuclear models: (1) the finite nucleus of uniform proton‐charge distribution, and (2) the finite nucleus with a Gaussian proton‐charge distribution. The largest error between our Dirac–Fock–Coulomb total energy values and those calculated numerically is 8.8 mHartree for the No atom. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 932–940, 2005

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