The development of ab initio molecular-dynamics method including electron-correlation and environment effects

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In this study, we have developed methods to explore excited state dynamics. A direct ab initio molecular dynamics method for spin-orbit-coupled excited states has been developed. Then the performance of single-reference theoretical methods has been assessed for predicting excitation energies in dimer molecules. Also a symbolic algebra system which largely automating implementing processes of the higher-order functional derivatives of an exchange correlation functional has been developed for the calculation of higher-order response properties.