Newton-X/BAGEL/Tinker interface

[Martin Ošťadnický]

Dear all,

My goal is to perform QM/MM nonadiabatic molecular dynamics with the established Newton-X/BAGEL/Tinker interface at the XMS-CASPT2 level of theory. Unfortunately, there are no example calculations provided in the "test-nx" directory. Would anyone be willing to share example input files or a minimal working setup for this type of calculation?

Any help/tips would be greatly appreciated.

Best, 

Martin