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SCF theory for excited states

 

作者: R. McWeeny,  

 

期刊: Molecular Physics  (Taylor Available online 1974)
卷期: Volume 28, issue 5  

页码: 1273-1282

 

ISSN:0026-8976

 

年代: 1974

 

DOI:10.1080/00268977400102581

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

Equations of Hartree-Fock type are formulated for a many-electron system described by a wave function containing any number of open and closed shells. The solutions define ‘optimal orbitals’ which minimize theaverageenergy of the states of a configuration in which each shell contains a specified number of electrons. Analogues of the Koopmans theorem are constructed.

 

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