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- W1560357144 abstract "A geometry optimization method based on Yamaguchi's approximate spin projection procedure is presented. This method, which can eliminate an effect of a spin contamination from a broken symmetry solution, is applied to several biradical systems such as CH2, Cr2(O2CCH3)4(H2O)2 and an active site of oxygenated hemocyanin. The results show that the spin contamination error in the structure optimized by the BS method is not negligible." @default.
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- W1560357144 date "2007-01-01" @default.
- W1560357144 modified "2023-09-25" @default.
- W1560357144 title "Geometry Optimization without Spin Contamination Error - Approximately Spin Projected Optimization Method -" @default.
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- W1560357144 doi "https://doi.org/10.1063/1.2836077" @default.
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