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
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
收藏
页码:83 / 88
页数:6
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