On the calculation of high-spin states in the full configuration-interaction formalism

被引：1

作者：

Bendazzoli, Glan Luigi ^{[1
]}

Deguilhem, Benjamin ^{[2
,3
]}

Evangelisti, Stefano ^{[2
,3
]}

Gadea, Florent Xavier ^{[2
,3
]}

Leininger, Thierry ^{[2
,3
]}

Monari, Antonio ^{[1
]}

机构：

[1] Univ Bologna, Dipartimento Chim Fis & Inorgan, I-40126 Bologna, Italy

[2] Univ Toulouse 3, F-31062 Toulouse, France

[3] CNRS, Lab Chim & Phys Quant, F-31062 Toulouse, France

来源：

CHEMICAL PHYSICS | 2008年 / 348卷 / 1-3期

关键词：

configuration-interaction; Davidson algorithm; high-spin states; quintet helium dimer;

D O I：

10.1016/j.chemphys.2008.02.024

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 modified electronic Hamiltonian that allows the calculations of high-spin eigenfunctions in the S(z) = 0 manifold, is presented. In this formalism the low-spin states are shifted in energy while all the states having a multiplicity larger than a given value are kept untouched. This formalism has been applied to a test calculations of the lowest quintet state of the helium dimer and of the quintet state of the tetrahedral Li(4) cluster. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：83 / 88

页数：6

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