Revised double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5d elements Hf-Hg.

Dyall, Kenneth; Severo Pereira Gomes, Andre

Document type :

Article dans une revue scientifique

DOI :

10.1007/s00214-009-0717-7

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]

Journal title :

Theoretical Chemistry Accounts: Theory, Computation, and Modeling

Pages :

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 >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL

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