In this talk, I will present our recent work on analytical nuclear energy gradients and non-adiabatic coupling matrix elements for the fully internally contracted (X)MS-CASPT2 method. They are implemented in BAGEL, a publicly available open-source electronic-structure program package. The integration of these programs to on-the-fly nonadiabatic dynamics code will be discussed.

On-the-fly CASPT2 nonadiabatic dynamics

253rd National Meeting (2017)

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