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Accurate relativistic adapted Gaussian basis sets for hydrogen through xenon without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models

✍ Scribed by Roberto L.A. Haiduke; Albérico B.F. da Silva

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
159 KB
Volume
27
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Accurate relativistic adapted Gaussian basis sets (RAGBSs) from H (Z = 1) through Xe (Z = 54) without variational prolapse have been developed by employing a polynomial version of the Generator Coordinate Dirac‐Fock (p‐GCDF) method. Two nuclear models have been used in this work: (1) the finite nucleus of uniform proton‐charge distribution, and (2) the finite nucleus with a Gaussian proton–charge distribution. The largest errors observed are only 1.5 mHartree (silver and cadmium) and the RAGBS sizes are much smaller than previous accurate relativistic Gaussian basis sets that were shown to be free of variational prolapse. © 2005 Wiley Periodicals, Inc. J Comput Chem 27: 61–71, 2006

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