Martinez_FMS_Mopac - Introduction to Full Multiple Spawning...

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Introduction to Full Multiple Spawning using MOPAC Todd J. Martínez August 11, 2006 The Full Multiple Spawning (FMS) code calculates the nuclear dynamics using electronic energies and gradients calculated on the fly, in this case using a development version of MOPAC. The following input files are required: Control.dat (provides the control values and sets up the dynamics calculation) Geometry.dat (provides the geometry at the ground state minimum) Frequencies.dat (provides the normal modes at the ground state minimum) ethylene.dat (MOPAC input file with key words for the electronic structure calculations) set5 (needed if using a customized parameter set) Make a directory for the first dynamics simulation in which we will excite ethylene to S 1 and then watch the dynamics for 500 fs. For this simulation we will be using the standard PM3 parameter set. Copy these files from the following directory: ~train18/martinez/Tests/PM3 Run the dynamics code using the following command: ~train18/FMS/FMSMopacAmber.e >& FMS.out &
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Martinez_FMS_Mopac - Introduction to Full Multiple Spawning...

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