Revised double-zeta, triple-zeta, and ...
Document type :
Article dans une revue scientifique
Title :
Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg.
Author(s) :
Dyall, Kenneth [Auteur]
Severo Pereira Gomes, Andre [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Severo Pereira Gomes, Andre [Auteur]

Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Journal title :
Theoretical Chemistry Accounts: Theory, Computation, and Modeling
Pages :
97
Publisher :
Springer Verlag
Publication date :
2010
ISSN :
1432-881X
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
English abstract : [en]
The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf-Hg have been revised for consistency with the recently optimized 4f basis sets. The new dz basis sets have 24 s functions instead of ...
Show more >The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf-Hg have been revised for consistency with the recently optimized 4f 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 6p orbital.Show less >
Show more >The relativistic double-zeta (dz) and triple-zeta (tz) basis sets for the 5d elements Hf-Hg have been revised for consistency with the recently optimized 4f 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 6p orbital.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
Source :
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