Dear Avanish,

Non Adiabatic Quantum Molecular Dynamics (NA-QMD) calculations can be run using GAUSSIAN, GAMESS, and MOLPRO.

References:

http://www.gaussian.com/g_prod/g09.htm

General Atomic and Molecular Electronic Structure System.

H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, M. Schütz, et al., MOLPRO,

version 2012.1, a package of ab initio programs (2012).

http://d-nb.info/1068447710/34

Hoping this will be helpful,

Rafik

Thanks Rafik for you help

Check lammps

Lammps does Classical MD I want Quantum MD..