Benchmark ab initio calculations of small molecules

被引：0

作者：

Thakkar, AJ ^{[1
]}

Dykstra, CE ^{[1
]}

机构：

[1] INDIANA UNIV PURDUE UNIV, DEPT CHEM, INDIANAPOLIS, IN 46202 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 400卷

关键词：

basis sets; correlation methods; ab initio calculations; atomic units;

D O I：

暂无

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：

High level ab initio calculations of a number of small molecules and atoms comprise a set of benchmarks for continuing developments in electronic structure methodology. Designations of methods, wavefunctions, and basis sets encountered in this set of benchmark studies are collected here. (C) 1997 Elsevier Science B.V.

引用

页码：1 / 5

页数：5

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