# Add a title for this input. Title :STRING: "v0j6mj2-0.4eV-1.2eV"; # the title of this run... # System and new calculation or restart. SystemID :STRING: "H2Cu111DaiLight"; # the system for which to do a calculation... CRPlibDataSet :STRING: "Cu111_B86SRP68-DF2_Z8A_C3v"; NewCalc :LOGICAL: BOOLnewcalc; # this is a new calculation... ZDoF :LOGICAl: TRUE; # include Z degree of freedom... RDoF :LOGICAl: TRUE; # include r degree of freedom... XDof :LOGICAl: TRUE; # include X degree of freedom... YDof :LOGICAl: TRUE; # include Y degree of freedom... ThetaDof :LOGICAl: TRUE; # include Theta degree of freedom... PhiDof :LOGICAl: TRUE; # include phi degree of freedom... # Atom masses and hom-nuclear or hetero-nuclear. HomoNuc :LOGICAL: TRUE; # H2 is a homonuclear system... Mass1 :REAL: 1.0078; # the mass of atom 1 in u... Mass2 :REAL: 1.0078; # the mass of atom 2 in u... # The scattering grid and specular grid in Z. nZ :INTEGER: 192; # nr points in z... nZSpecular :INTEGER: 224; # size of specular grid... Zstart :REAL: -1.0; # start value in z in bohr... dZ :REAL: 0.10; # step size in z in bohr... # The scattering grid and specular grid in r, which are identical. nR :INTEGER: 48; # nr points in r... Rstart :REAL: 0.8; # start value in r in bohr... dR :REAL: 0.15; # step size in r in bohr... # The scattering grids in X and Y. nX :INTEGER: 20; # nx points in X... nY :INTEGER: 20; # ny points in Y... # The rotational basis to use. JMax :INTEGER: 36; # the maximum j in the grid rep.... MjMax :INTEGER: 28; # the maximum mj in the grid rep ( 0 <= MjMax <= JMax )... # The projection operator type to use. ProjOp :INTEGER: 2; # the projection operator type to use (0, 1 or 2)... # The propagation parameters for split operator. tStart :REAL: INTtstart; # starting time of this run... tEnd :REAL: INTtend; # ending time of this run... dtStep :REAL: DOUBLEdt; # timestep of split operator propagator... nStep :INTEGER: INTnt; # number of timesteps to take... # The analysis parameters. onlyAnalysis :LOGICAL: FALSE; # only do analysis run... alsoAnalysis :LOGICAL: TRUE; # also perform analysis (after propagation)... dtAna :REAL: 50; # the timestep during analysis in aut... DynamZSpAna :LOGICAL: TRUE; # initially using a dynamical analysis surface on specular grid... dtAve :REAL: 50; # print norm and expectation values every dtAverage ZAna :REAL: 15.20; # asymptotic analysis point in z in bohr... NrOfEs :INTEGER: 8; # calculate on-the-fly analysis at given nr of energies within #+ wavepacket... # The flux analysis parameters. doFluxAnalysis :LOGICAL: FALSE; # If true, a flux analysis in r is performed. rFluxAnalysis :REAL: 4.55; # Flux analysis surface in r is placed at this coordinate. EMinFluxAna :REAL: 0.4; # Lowest energy in the flux analysis. EMaxFluxAna :REAL: 1.2; # Highest energy in the flux analysis. DeltaEFluxAna :REAL: 0.005; # Energy separation in the flux analysis. # The initial wavepacket. EMinWP :REAL: 0.4; # minimum normal incidence energy in eV... EMaxWP :REAL: 1.2; # maximum normal incidence energy in eV... Z0 :REAL: 16.80; # initial location of the center of the wavepacket... # The initial quantum state of the incident molecule. VIn :INTEGER: 0; # v in quantum number... JIn :INTEGER: 6; # j in quantum number... MjIn :INTEGER: 2; # mj in quantum number... # Concerning the potential. potential :LOGICAL: FALSE; # only compute the potential... imposeVMin :LOGICAL: FALSE; # impose a minimum on the potential... VMin :REAL: -5.50; # minimum imposed on the potential imposeVMax :LOGICAL: TRUE; # impose a maximum on the potential... VMax :REAL: 10.0; # maximum imposed on the potential... UseSymmetry :LOGICAL: TRUE; # Exploit symmetry in setting up the potential... nPhisOptimal :LOGICAL: FALSE; # Chooses nPhis to fully exploit potential symmetry... # The optical potential on the scattering grid in Z. ZOptStart :REAL: 15.20; # start of optical potential in z... ZOptEnd :REAL: 18.10; # end of optical potential in z... ZOptEnergy :REAL: 0.30; # the energy for which to absorb optimally... # The optical potential on the scattering grid in r. ROptStart :REAL: 4.55; # start of optical potential in r... ROptEnd :REAL: 7.85; # end of optical potential in r... ROptEnergy :REAL: 0.25; # the energy for which to absorb optimally... # The optical potential on the specular grid in Z. ZSpOptStart :REAL: 18.80; # start of optical potential on specular grid... ZSpOptEnd :REAL: 21.30; # end of optical potential on specular grid... ZSpOptEnergy :REAL: 0.25; # the energy for which to absorb optimally... # Initial motion parallel to the surface. PhiParallel :REAL: 0.0; # azimuthal angle of incidence, wrt the x-axis, in degrees... EParallel :REAL: 0.0; # initial energy in motion parallel to the surface # Switching function for faster decay of the potential for large Z. UseSwitching :LOGICAL: FALSE; # if true, the potential is switched to the gas phase quicker... ZMinSwitch :REAL: 6.5; # switching the potential starts here... ZMaxSwitch :REAL: 7.0; # switching the potential ends here... # Writing results to file. writeSMatrix :LOGICAL: TRUE; # S-matrix elements are written to unit 3... writeProbs :LOGICAL: TRUE; # S-matrix elements at the analysis energies written to unit 25... writeRDProbs :LOGICAL: TRUE; # rotational-diffractional probabilities written to output fil10... # Tolerances TolSp :REAL: 1.0E-9; # Tolerances for transferring specular grid to scattering grid... # Writing 2D PES to file for the coordinates given. write2DPES :LOGICAL: FALSE; # It true, only compute 2D PES, write to file and quit program. #write2DPES :LOGICAL: FALSE; # It true, only compute 2D PES, write to file and quit program. x2DPES :REAL: 2.0; # x coordinate for the 2D PES. y2DPES :REAL: 1.0; # y coordinate for the 2D PES. theta2DPES :REAL: 0.0; # theta coordinate for the 2D PES (degrees). phi2DPES :REAL: 0.0; # phi coordinate for the 2D PES (degrees).