TDDFT QMD with initial coordinates and velocities from different software

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Forum Regular

10:14:22 AM PST - Wed, Feb 28th 2018
If you are using version 6.6, you do not need the restart directive for the QMD code to read the restart file. Change the first line to start from restart. You will need to add the geometry to the input to make sure the code doesn't complain about not finding a geometry. If you are using version 6.8, just add the coordinates and velocities to the input file and start fresh.