Revised relativistic basis sets for the 5d elements Hf–Hg

The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5 d elements Hf–Hg have been revised for consistency with the recently optimized 4 f basis sets. The new dz basis sets have 24 s functions instead of 22 s functions, and the new tz basis sets have 30 s functions instead of 29...

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Bibliographic Details
Published in:	Theoretical chemistry accounts Vol. 125; no. 1-2; pp. 97 - 100
Main Authors:	Dyall, Kenneth G., Gomes, Andre S. P.
Format:	Journal Article
Language:	English
Published:	Berlin/Heidelberg Springer-Verlag 01-01-2010
Subjects:	Atomic/Molecular Structure and Spectra Chemistry Chemistry and Materials Science Inorganic Chemistry Letter Organic Chemistry Physical Chemistry Theoretical and Computational Chemistry Double zeta Triple zeta 5 elements Correlating functions Gaussian basis sets Relativistic basis sets
Online Access:	Get full text
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Summary:	The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5 d elements Hf–Hg have been revised for consistency with the recently optimized 4 f basis sets. The new dz basis sets have 24 s functions instead of 22 s functions, and the new tz basis sets have 30 s functions instead of 29 s functions. New contraction patterns have been determined, including the 6 p orbital.
ISSN:	1432-881X 1432-2234
DOI:	10.1007/s00214-009-0717-7