Budget Amount *help |
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2019: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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Outline of Final Research Achievements |
The main purpose of this study is to make it possible to simulate infrared and non-resonance Raman spectra by implementing higher-order analytic derivatives for the density-functional tight-binding method. These simulations have been realized indeed, and those by the LC-DFTB method, which includes long-range corrections, have been done too. Additionally, excited state calculations using the LC-DFTB method and analytic first-order derivatives for a multireference perturbation theory have been realized.
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