1# 2# N2 - S0 MP2/6-31G* geometry 3# ground state MP2/6-31G* MD 4# time step = 10 a.u. 5# number of steps = 20 6# NVE ensemble 7# linear molecule 8# default temperature (298.15 K) for initial velocities 9# translations and rotations at default interval (100 steps) 10# random seed set to 12345 11# 12start qmd_mp2_n2 13echo 14 15print low 16geometry noautosym noautoz 17 N 0.0000 0.0000 -0.5653 18 N 0.0000 0.0000 0.5653 19end 20 21basis 22 * library 6-31G* 23end 24 25qmd 26 nstep_nucl 20 27 dt_nucl 5.0 28 rand_seed 12345 29 thermostat none 30 linear 31end 32task mp2 qmd 33