project on aniline photodissociation
electronic structure subprojects:
Columbus
: electronic structure computation for singletsColumbus-triplet
: electronic structure computation for tripletsMolcas
: electronic structure computation for spin-orbit couplings
diabatization subprojects:
bound-diabatz
: bound Hd preparing for UV spectrum based onColumbus
diabatz
: Hd including bound region + fast dissociation path based onColumbus
diabatz-slow
: Hd including bound region + fast dissociation path + slow dissociation path based ondiabatz-fast
andColumbus
diabatz-triplet
: Hd for triplets based onColumbus-triplet
diabatz-soc
: Hd for singlets + triplets + spin-orbit couplings based ondiabatz-slow
anddiabatz-triplet
andMolcas
dynamics subprojects:
vibronics
: UV spectrum based onbound-diabatz
hop
: surface hopping for singlets based ondiabatz-slow
hop-soc
: surface hopping for singles and triplets based ondiabatz-soc