Anomalous values of 〈Ŝ2〉 before and after annihilation of the first spin contaminant in UHF wave function

Author: Plakhutin B.   Gorelik E.   Breslavskaya N.   Milov M.   Fokeyev A.A.   Novikov A.   Prokhorov T.   Polygalova N.   Dolin S.   Trakhtenberg L.  

Publisher: Springer Publishing Company

ISSN: 0022-4766

Source: Journal of Structural Chemistry, Vol.46, Iss.2, 2005-03, pp. : 195-203

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Abstract