Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals

Accounts of Chemical Research

Volumn 39, Issue 2, 2006, Pages 83-91

  Krylov, Anna I ^a,b  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33644973569     PISSN: 00014842     EISSN: None     Source Type: Journal    
DOI: 10.1021/ar0402006     Document Type: Article

References (50)

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39. 5,15 the orbitals are optimized variationally to minimize the total energy of the OO-CCD wave function. This allows one to drop single excitations from the wave function. Conceptually, OO-CCD is very similar to the Brueckner CCD (B-CCD) method. Both OO-CCD and B-CCD perform similarly to CCSD in most cases.
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