SYMMETRY CRITERION FOR NECESSITY OF INCLUDING ATOMIC-D ORBITALS IN COMPUTATIONAL BASIS SETS - COMMENT

被引：9

作者：

RODWELL, WR

机构：

[1] Research School of Chemistry, Australian National University, Canberra

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1978年 / 100卷 / 23期

关键词：

D O I：

10.1021/ja00491a015

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A recently proposed symmetry criterion for characterizing a qualitative as opposed to a quantitive need for including higher angular momentum functions in computational basis sets is examined. In typical numerical examples “symmetry required” d orbitals are not found to be of qualitatively different importance to other d orbitals. © 1978, American Chemical Society. All rights reserved.

引用

页码：7209 / 7213

页数：5

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