A POSSIBLE DEFINITION OF BASIS-SET SUPERPOSITION ERROR

被引：143
|
作者：
DAVIDSON, ER
CHAKRAVORTY, SJ
机构：
[1] Department of Chemistry, Indiana University, Bloomington
来源：
CHEMICAL PHYSICS LETTERS | 1994年 / 217卷 / 1-2期
关键词：
D O I：
10.1016/0009-2614(93)E1356-L
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：
A new definition is suggested for basis set superposition error. Other sources of basis set incompleteness error in the interaction energy are considered. Comparison is made with the counterpoise correction. An explanation is provided for the tendency in water and HF dimers for the counterpoise-corrected correlation energy to seem worse than the uncorrected energy.
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页码：48 / 54
页数：7
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