The not-so-peculiar case of calcium oxide: a weakness in atomic natural orbital basis sets for calcium

被引：11

作者：

Wesolowski, SS ^{[1
]}

Valeev, EF ^{[1
]}

King, RA ^{[1
]}

Baranovski, V ^{[1
]}

Schaefer, HF ^{[1
]}

机构：

[1] Univ Georgia, Ctr Computat Quantum Chem, Athens, GA 30602 USA

来源：

MOLECULAR PHYSICS | 2000年 / 98卷 / 16期

关键词：

D O I：

10.1080/00268970050080582

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：

Atomic natural orbital (ANO) basis sets for calcium may produce surprisingly poor atomic and molecular properties and energetics. The weaknesses in these basis sets may be traced primarily to deficiencies within the sets of d functions which are incapable of effectively correlating the 3s and 3p electrons. Examples are given which show that addition of tight d functions to the ANO basis is required to achieve qualitatively correct energetics and structures for conventionally bonded calcium compounds.

引用

页码：1227 / 1231

页数：5

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