An information-entropic study of correlated densities of the water molecule

Journal of Chemical Physics

Volumn 109, Issue 24, 1998, Pages 10620-10627

  Hò, Minhhuy ^a   Weaver, Donald F ^a   Smith Jr , Vedene H ^a   Sagar, Robin P ^b   Esquivel, Rodolfo O ^b   Yamamoto, Shigeyoshi ^c  

^a QUEEN S UNIVERSITY   (Canada)

^b UNIVERSIDAD AUTÓNOMA METROPOLITANA   (Mexico)

^c CHUKYO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0009541281     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477761     Document Type: Article

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58. e geometry, all many-body perturbation methods studied yield spurious occupation numbers: CCD (MO 1: 2.3922462, MO 2: 2.1440392, MO 13: -0.1697601, MO 14: -0.3831022); QCISD (MO 14: -0.0003990); MP2 (MO 1: 2.1957136, MO 2: 2.0939880, MO 13: -0.1115076, MO 14: -0.2005329); MP3 (MO 13: -0.0008723, MO 14: -0.0025890); MP4(SDQ) (MO 13: -0.0013943, MO 14: -0.0031237).