All-electron double zeta basis sets for the most fifth-row atoms: Application in DFT spectroscopic constant calculations

被引：136

作者：

Canal Neto, A. ^{[1
]}

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

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 582卷

关键词：

GAUSSIAN-BASIS SETS; CONSISTENT BASIS-SETS; CONVERGENT BASIS-SETS; XE APPLICATION; ELEMENTS; QUALITY; ENERGY; WAVE; PSEUDOPOTENTIALS; 1ST-ROW;

D O I：

10.1016/j.cplett.2013.07.045

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 double zeta valence plus polarization function (DZP) basis sets for the elements Cs, Ba, La, from Hf to Ir, and from Au to Rn are constructed for using in conjunction with the non-relativistic and Douglas-Kroll-Hess (DKH) Hamiltonians. Using the B3LYP hybrid functional, the performance of the DZP-DKH basis set is assessed for predicting atomic ionization energy as well as spectroscopy constants of some compounds. Despite its compact size, this set demonstrates consistent, efficient, and reliable performance and will be especially useful in calculations of molecular properties that require explicit treatment of the core electrons. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：158 / 162

页数：5

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