THE COUPLED-CLUSTER METHOD IN HIGH SECTORS OF THE FOCK SPACE

被引：10

作者：

HUGHES, SR ^{[1
]}

KALDOR, U ^{[1
]}

机构：

[1] TEL AVIV UNIV, SCH CHEM, IL-69978 TEL AVIV, ISRAEL

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1995年 / 55卷 / 02期

关键词：

D O I：

10.1002/qua.560550207

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：

The coupled-cluster method is applied to high sectors of the Fock space (up to five electrons outside a closed shell). Ionization potentials and excitation energies are calculated for atomic N, O, F, P, and S and their ions. The effect of virtual triple excitations is included, exactly or at several levels of appoximation. These terms are important for accurate results in the high sectors. (C) 1995 John Wiley and Sons, Inc.

引用

页码：127 / 132

页数：6

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