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Y. Kitagawa, N. Yasuda, H. Hatake, T. Saito, Y. Kataoka, T. Matsui, T. Kawakami, S. Yamanaka, M. Okumura and K. Yamaguch Combination of approximate spin-projection and spin-restricted calculations based on ONIOM method for geometry optimization of large biradical systems International Journal of Quantum Chemistry 113

Version of Record online: 13 FEB 2012 | DOI: 10.1002/qua.24018

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The approximate spin projection is combined with the spin-restricted calculation based on ONIOM method for a geometry optimization of large biradical systems such as polynuclear metal complexes. The method is applied for the dichromium(II) complexes and the optimized structural parameters indicate that the error of the two layer combination is smaller than 0.01 Å in the optimized Cr[BOND]Cr bond length on examined complexes.

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