Anomalous values of 〈Ŝ 2〉 before and after annihilation of the first spin contaminant in UHF wave function

Journal of Structural Chemistry

Volumn 46, Issue 2, 2005, Pages 195-203

  Plakhutin, B N ^a   Gorelik, E V ^b   Breslavskaya, N N ^c   Milov, M A ^a   Fokeyev, A A ^d   Novikov, A V ^e   Prokhorov, T E ^a   Polygalova, N E ^e   Dolin, S P ^c   Trakhtenberg, L I ^d  

^a BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

^b INTERNATIONAL TOMOGRAPHY CENTER   (Russian Federation)

^c KURNAKOV INSTITUTE OF GENERAL AND INORGANIC CHEMISTRY   (Russian Federation)

^d KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

^e NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

Author keywords

"broken symmetry" solutions; Annihilation of spin multiplets; Anomalous 2 values; UHF wave function

Indexed keywords

EID: 33745002473     PISSN: 00224766     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10947-006-0031-3     Document Type: Article

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