主講人： Prof. Daisuke Yokogawa (Department of Basic Science, The University of Tokyo)
題目：RISM-SCF-cSED: a hybrid method between quantum mechanical and solvation theories
In most of the quantum mechanical (QM) calculations, solvation effect seems to be considered as minor effect. However, the solute and solvent interaction sometimes has great effect on the electronic structure of the solute molecule. For example, the solvent polarity is one of the important factors to determine the absorption and emission energies of imaging dyes. Only with the QM calculations in gas phase, it is impossible to discuss the color change of the dyes in solution.
In this seminar, I’ll introduce the Reference Interaction Site Model (RISM) and the hybrid method between the RISM and QM approaches. Although RISM is a minor theory compared to polarizable continuum model (PCM), it has many interesting characters. By showing the advantages and weak points of RISM and PCM, I want to show how to select a proper solvation theory in the QM calculations with solvation effect.