diff --git a/arc/species/species.py b/arc/species/species.py index 116dee39be..f85d1d3ec9 100644 --- a/arc/species/species.py +++ b/arc/species/species.py @@ -184,11 +184,15 @@ class ARCSpecies(object): fragments (Optional[List[List[int]]]): Fragments represented by this species, i.e., as in a VdW well or a TS. Entries are atom index lists of all atoms in a fragment, each list represents a different fragment. - active (Tuple[int, int], optional): The number of active electrons and orbitals, usually from a molpro CCSD sp calc. - The first value is the number of active electrons, determined by the total - number of electrons minus the core electrons (2 e's per heavy atom). - The second value is the number of active orbitals, determined by the number - of closed-shell orbitals and active orbitals (w/o core orbitals). + active (dict, optional): The active orbitals. Possible keys are: + 'occ' (List[int]): The occupied orbitals. + 'closed' (List[int]): The closed-shell orbitals. + 'frozen' (List[int]): The frozen orbitals. + 'core' (List[int]): The core orbitals. + 'e_o' (Tuple[int, int]): The number of active electrons, determined by the total number + of electrons minus the core electrons (2 e's per heavy atom), and the number of active + orbitals, determined by the number of closed-shell orbitals and active orbitals + (w/o core orbitals). irc_label (str, optional): The label of an original ``ARCSpecies`` object (a TS) for which an IRC job was spawned. The present species object instance represents a geometry optimization job of the IRC result in one direction. @@ -290,7 +294,7 @@ class ARCSpecies(object): fragments (Optional[List[List[int]]]): Fragments represented by this species, i.e., as in a VdW well or a TS. Entries are atom index lists of all atoms in a fragment, each list represents a different fragment. - active (Tuple[int, int], optional): The number of active electrons and orbitals, usually from a molpro CCSD sp calc. + active (dict): The active orbitals. irc_label (str): The label of an original ``ARCSpecies`` object (a TS) for which an IRC job was spawned. The present species object instance represents a geometry optimization job of the IRC result in one direction. If a species is a transition state, then this attribute contains the @@ -301,6 +305,7 @@ class ARCSpecies(object): """ def __init__(self, + active: Optional[dict] = None, adjlist: str = '', bdes: Optional[list] = None, bond_corrections: Optional[dict] = None, @@ -322,7 +327,6 @@ def __init__(self, multiplicity: Optional[int] = None, multi_species: Optional[str] = None, number_of_radicals: Optional[int] = None, - active: Optional[Tuple[int, int]] = None, optical_isomers: Optional[int] = None, preserve_param_in_scan: Optional[list] = None, rmg_species: Optional[Species] = None,