HIGH SECTORS IN THE FOCK SPACE COUPLED-CLUSTER METHOD

被引：47

作者：

HUGHES, SR ^{[1
]}

KALDOR, U ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85749-Z

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 with single and double excitations (CCSD or full SUB2) is applied to systems with n electrons outside a closed shell, n less-than-or-equal-to 6. The CCSDT1 scheme, which includes triple excitations approximately, is also employed. The systems of interest are the F atom and its ions. F5+ is the reference state, and the ionization potentials and excitation energies involving the 2p and 3s electrons are calculated. The CCSD results are good for n = 1 and 2, but deteriorate with increasing n. The CCSDT1 scheme gives satisfactory results in the n = 3 and 4 sectors, but overestimates the effects for higher n.

引用

页码：99 / 104

页数：6

共 49 条

[1] ORTHOGONALLY-SPIN-ADAPTED COUPLED-CLUSTER THEORY FOR CLOSED-SHELL SYSTEMS INCLUDING TRI-EXCITED CLUSTERS [J].