On the accuracy of second-order Moller-Plesset correlation energies

被引：12
|
作者：
Flores, JR
机构：
[1] Depto. de Quim. Fis. y Quim. Organ., Universidad de Vigo, Facultad de Ciencias (CUVI)
来源：
CHEMICAL PHYSICS LETTERS | 1997年 / 270卷 / 5-6期
关键词：
D O I：
10.1016/S0009-2614(97)00386-2
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：
Accurate second-order Moller-Plesset correlation energies are computed and compared with several semi-empirical estimates of the total correlation energies including those provided by Clementi, Anno and Teruya, and the recent results of Davidson, Froese and co-workers, for atoms with ten, twelve and eighteen electrons. Somewhat surprisingly, the MP2 correlation energies present what is considered to be in good agreement with the newest estimates, especially when the behaviour with the nuclear charge is examined.
引用
收藏
页码：427 / 431
页数：5
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