Research Top

  1. Development of a practical theoretical calculation method that can correctly reproduce a real system
    1. Practical electron-correlation and excited-state calculation methods: DC
    2. Practical two-component relativistic methods: LUT, FCP, PCC
    3. Practical density functional theory: LRD, CVR, ML
    4. Practical nuclear wavefunction calculation method: NOMO
    5. Practical condensed-phase free energy calculation method: HSM
    6. Practical analysis methods: EDA, FZOA
  2. Proposal of a practical chemical concept that can correctly understand a real system
    1. π*-σ* Hyperconjugation
    2. Symmetry rules for degenerate excitations
    3. Controlling factor for conical intersection
  3. Release of a practical theoretical calculation program that can correctly deal with real systems
    1. Development of practical quantum molecular dynamics program: DCDFTBMD
    2. Development of practical two-component relativistic program: RAQET
    3. Implementation to de facto standard quantum chemistry program: GAMESS

See here for main research activities.