APPROXIMATE CALCULATION OF THE CORRELATION ENERGY FOR THE CLOSED AND OPEN-SHELLS

被引：195
作者：
COLLE, R
SALVETTI, O
机构：
[1] Laboratorio di Chimica Quantistica ed Energetica Molecolare del C.N.R., Pisa, I-56100, Via Risorgimento
来源：
THEORETICA CHIMICA ACTA | 1979年 / 53卷 / 01期
关键词：
Correlation energy; Open shells;
D O I：
10.1007/BF00547606
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 formula is derived for the approximate calculation of the correlation energy of both open and closed shell systems. The formula integrates a functional of the one- and two-electron density matrices, obtained from a wavefunction built up by one or several Slater determinants. Some test calculations on the ground state of diatomic molecules at several internuclear distances and on many excited states of atoms and molecules show the goodness of this method. © 1979 Springer-Verlag.
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页码：55 / 63
页数：9
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