/C6H7N-aniline

Project on aniline photodissociation

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C6H7N-aniline

project on aniline photodissociation

electronic structure subprojects:

  1. Columbus: electronic structure computation for singlets
  2. Columbus-triplet: electronic structure computation for triplets
  3. Molcas: electronic structure computation for spin-orbit couplings

diabatization subprojects:

  1. bound-diabatz: bound Hd preparing for UV spectrum based on Columbus
  2. diabatz: Hd including bound region + fast dissociation path based on Columbus
  3. diabatz-slow: Hd including bound region + fast dissociation path + slow dissociation path based on diabatz-fast and Columbus
  4. diabatz-triplet: Hd for triplets based on Columbus-triplet
  5. diabatz-soc: Hd for singlets + triplets + spin-orbit couplings based on diabatz-slow and diabatz-triplet and Molcas

dynamics subprojects:

  1. vibronics: UV spectrum based on bound-diabatz
  2. hop: surface hopping for singlets based on diabatz-slow
  3. hop-soc: surface hopping for singles and triplets based on diabatz-soc