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Reduced multireference coupled cluster method IV: open-shell systems

 

作者: Xiangzhu Li,   Josef Paldus,  

 

期刊: Molecular Physics  （Taylor Available online 2000）
卷期: Volume 98, issue 16  

页码: 1185-1199

 

ISSN:0026-8976

 

年代: 2000

 

DOI:10.1080/00268970050080546

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

The reduced multireference coupled cluster method with singles and doubles (RMR CCSD) is extended to handle high spin open-shell systems within the framework of the unitary group based coupled cluster theory (UGA CCSD). The method is applied to several states of multiply bonded diatomics, namely to the X2

 

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