NEWTON-X CS Query

[VISHVA JEET ANAND]

I am currently attempting to perform on-the-fly nonadiabatic molecular dynamics simulations using Newton-X interfaced with ORCA 6.0. Specifically, I am interested in modeling a bimolecular reaction involving surface hopping from the singlet ground state to a triplet state.

I would like to ask whether it is possible,  in practice, to perform on-the-fly bimolecular reaction dynamics with singlet–triplet surface hopping using Newton-X in combination with ORCA. In particular, I would appreciate your guidance on any methodological limitations and recommended setups for such simulations.

Thank you very much for your time. I would be grateful for any advice or references you could share.

[Mario Barbatti]

No, unfortunately, Newton-X doesn't support ISC dynamics at this time.

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