1# 2# water - S0 HF/6-31G* geometry 3# ground state HF/6-31G* MD 4# time step = 10 a.u. 5# number of steps = 200 6# Berendsen thermostat, default tau 7# 200 K 8# translations and rotations every 10 steps 9# random seed set to 12345 10# 11start qmd_dft_h2o_berendsen_props 12echo 13 14print low 15geometry noautosym noautoz 16 O 0.00000000 -0.01681748 0.11334792 17 H 0.00000000 0.81325914 -0.34310308 18 H 0.00000000 -0.67863597 -0.56441201 19end 20 21basis 22 * library 6-31G* 23end 24 25dft 26 xc hfexch 1.0 27end 28 29qmd 30 nstep_nucl 200 31 dt_nucl 10.d0 32 targ_temp 200.d0 33 com_step 10 34 rand_seed 12345 35 thermostat berendsen 36 property 5 37end 38 39property 40 dipole 41 shielding 1 1 42end 43 44task dft qmd 45