Database.addTransitionState(energy, coords, min1, min2, commit=True, eigenval=None, eigenvec=None, pgorder=None, fvib=None)[source]

Add transition state object

Parameters :

energy : float

energy of transition state

coords : numpy array

coordinates of transition state

min1, min2 : Minimum

minima on either side of the transition states

eigenval : float

the eigenvalue (curvature) across the transition state

eigenvec : numpy array

the eigenvector associated with eigenval

commit : bool

commit changes to sql database

Returns :

ts : TransitionState

the transition state object (not necessarily new)

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