Triple zeta quality basis sets for atoms Rb through Xe: application in CCSD(T) atomic and molecular property calculations

被引：74

作者：

Campos, C. T. ^{[1
]}

Jorge, F. E. ^{[1
]}

机构：

[1] Univ Fed Espirito Santo, Dept Fis, BR-29060900 Vitoria, ES, Brazil

来源：

MOLECULAR PHYSICS | 2013年 / 111卷 / 02期

关键词：

TZP and TZP-DKH basis sets; fourth-row elements; ab initio methods; non-relativistic and relativistic calculations; atomic and molecular properties; GAUSSIAN-BASIS SETS; CONSISTENT BASIS-SETS; CORRELATED WAVE-FUNCTIONS; CONTRACTED BASIS-SETS; HARTREE-FOCK METHOD; ORBITAL BASIS-SETS; VALENCE QUALITY; RELATIVISTIC PSEUDOPOTENTIALS; PROJECTION OPERATORS; 2ND-ROW ATOMS;

D O I：

10.1080/00268976.2012.709282

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Segmented all-electron contracted triple zeta valence plus polarization function (TZP) basis sets for the elements from Rb to Xe were constructed to be used in conjunction with the non-relativistic and DouglasKrollHess (DKH) Hamiltonians. This extends earlier work on segmented contracted TZ basis set for the atoms H-Kr. At the coupled cluster level of theory, ionization energy of some atoms as well as spectroscopic constants of a sample of diatomics were calculated and compared with benchmark theoretical values. One verifies that the benchmark bond length, dissociation energy, and harmonic vibrational frequency can be reproduced well with the TZP-DKZ set.

引用

页码：165 / 171

页数：7

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