This is a follow-up to my recent question: Algorithm for finding the v=1 state of an H2O molecule
I want the geometry (atomic positions) of the H2O molecule in the v=1 state. How are initial configurations (for AIMD simulations) generated for excited energetic states? I have some idea about how it's done for diatomic molecules (anharmonic oscillator potential can be used to find the bond distance). But what may I do for a non-linear triatomic molecule? What would be the algorithm?