Some of the new features are:

- Extended support for QM/MM dynamics (see this Ref)
- Local diabatization for a stable propagation even in the case of highly peaked non-adiabatic couplings (Ref1, Ref2)
- Non-adiabatic dynamics at the ADC(2) level (Ref. in preparation)
- Interfaces to nine different quantum chemical programs

So, if you are looking for a flexible and well-tested tool for performing non-adiabatic dynamics, check it out and get the free download:

www.newtonx.org

In principle, surface hopping dynamics is rather simple (and that is why a lot of groups are implementing it themselves). But in practice, there are a lot of little non-intuitive things that can affect outcomes strongly. So if you do want to implement it on your own (rather than interfacing your code to Newton-X) make sure that proper care is taken of the little things, for example

- Proper integration time steps and algorithms
- Initial conditions
- Decoherence correction
- Energy redistribution after hoppings
- Frustrated hoppings
- Consistency checks
- ...

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