| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2017: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2016: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
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| Outline of Final Research Achievements |
We have developed a new Monte Carlo method for precise spin state calculations of multinuclear metal complexes. For these molecules, the spin states can not be calculated without the selection of important configurations because there are a huge number of the configurations which involve 3d orbitals of transition metals. In the calculation of multinuclear metal complexes which contain 2 or 4 irons, the final configurations (Slater determinants) were completely different from those of the initial wave functions, and we obtained some spin states that have not been reported.
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