Gaussian basis sets for correlated wave functions. Hydrogen, helium, first- and second-row atoms

被引：161

作者：

Canal Neto, A ^{[1
]}

Muniz, EP ^{[1
]}

Centoducatte, R ^{[1
]}

Jorge, FE ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 718卷 / 1-3期

关键词：

ab initio calculations; electronic structure; Gaussian basis sets; H; He; first-and second-row atoms; HF and MP2 energies;

D O I：

10.1016/j.theochem.2004.11.037

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：

Contracted basis sets of double zeta (DZ) valence quality for H, He, first- and second-row atoms are constructed from fully-optimized Gaussian basis sets generated in this work. A single set of Gaussian polarization functions (d symmetry) optimized at the M phi ller-Plesset second-order (MP2) level was added to the DZ set. Then, this set is augmented with diffuse (s and p symmetries) and polarization (d symmetry) functions that were optimized for the anion at the HF and MP2 levels, respectively. The accuracy of the sets generated in this work is compared with the widely used correlation consistent basis sets of Dunning et al. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：219 / 224

页数：6

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