All‐electron scalar relativistic basis sets for the elements Rb–Xe

Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess approach and the zeroth‐order regular approximation. The basis sets have a common set of exponents produced with established heuristic proce...

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Veröffentlicht in:Journal of computational chemistry Jg. 41; H. 20; S. 1842 - 1849
Hauptverfasser: Rolfes, Julian D., Neese, Frank, Pantazis, Dimitrios A.
Format: Journal Article
Sprache:Englisch
Veröffentlicht: Hoboken, USA John Wiley & Sons, Inc 30.07.2020
Wiley Subscription Services, Inc
Schlagworte:
Atomic properties
basis sets
Density functional theory
DKH
Mathematical analysis
Relativistic effects
scalar relativistic Hamiltonians
Wave functions
ZORA
ISSN:0192-8651, 1096-987X, 1096-987X
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Zusammenfassung:Segmented all‐electron relativistically contracted (SARC) basis sets are presented for the elements 37Rb–54Xe, for use with the second‐order Douglas–Kroll–Hess approach and the zeroth‐order regular approximation. The basis sets have a common set of exponents produced with established heuristic procedures, but have contractions optimized individually for each scalar relativistic Hamiltonian. Their compact size and loose segmented contraction, which is in line with the construction of SARC basis sets for heavier elements, makes them suitable for routine calculations on large systems and when core spectroscopic properties are of interest. The basis sets are of triple‐zeta quality and come in singly or doubly polarized versions, which are appropriate for both density functional theory and correlated wave function theory calculations. The quality of the basis sets is assessed against large decontracted reference basis sets for a number of atomic and ionic properties, while their general applicability is demonstrated with selected molecular examples. Segmented all‐electron relativistically contracted (SARC) basis sets are constructed for the elements Rb–Xe, for use with the popular second‐order Douglas–Kroll–Hess approach and zeroth‐order regular approximation scalar relativistic Hamiltonians.
Bibliographie:Funding information
Max Planck Society
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SourceType-Scholarly Journals-1
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.26355