title(max 50 char.)= CHD3 v1_exc only rotating **** GENERAL ************************************************************************************************************* 1 100 Number of first and last trajectory to be generated 6. Initial distance of center of mass from the surface (Ang) **** VIBRATION *********************************************************************************************************** .false. 971.0 1.5 Use Boltzmann sampling of vibrational levels, Nozzle temperature (K) and maximum relative vibrational energy considered (eV) ; Below (column by column): [i] Normal Mode is quasi-classical (if false, Q and VQ for that normal mode are set to Qmin and 0) / [ii] if true, number of quanta in vibration: .FALSE. 0 ! v1 ( eigenstat. 1 in VASP ) CH stretch .FALSE. 0 ! v2 ( eigenstat. 4 in VASP ) CD stretch .FALSE. 0 ! v3 ( eigenstat. 9 in VASP ) CD deformation .FALSE. 0 ! v4_1 ( eigenstat. 2 in VASP ) CD stretch .FALSE. 0 ! v4_2 ( eigenstat. 3 in VASP ) " .FALSE. 0 ! v5_1 ( eigenstat. 5 in VASP ) CH bend .FALSE. 0 ! v5_2 ( eigenstat. 6 in VASP ) " .FALSE. 0 ! v6_1 ( eigenstat. 7 in VASP ) CD deformation .FALSE. 0 ! v6_2 ( eigenstat. 8 in VASP ) " **** TRANSLATION ********************************************************************************************************* .false. Use a Velocity distribution for normal translational energy. Parameters for velocitty distribution on the following line. 2926.D0 290.9D0 3.D0 Stream Velocity (m/s), velocity width (m/s), Maximum translational energy considered (eV) 0.0 If do not use Velocity distribution, initial normal translational energy of the molecule (eV) **** ROTATION ************************************************************************************************************ 3 2 1 Rotational state of the molecule: (J, M, K) .true. if J=0, sample orientation of CHD3 isotropically (if .false. next line for euler angles that specify orientation ) 0.0 0.0 0.0 Euler angles phi, theta, phi (Deg) [see definition of angles in Rotation_ZYZ function in RotationalState.f90] **** IMPACT SITE ********************************************************************************************************* .false. Assign Random impact parameter 0.78868 A1 impact parameter (direct coordinate) 0.57735 A2 impact parameter (direct coordinate) 12.D0 Surface lattice constant (Ang) 1 10 0 999 Nsurfa Nsurfb Nframea Nframeb - Choose initial conditions of the surface by choosing one random number in [Nsurfa;Nsurfb], which represents the surface number, and one in [Nframea;Nframeb], which represents the frame number. **************************************************************************************************************************