Problem in getting ground state geometry coordinates for each time step of a system in 1st excited state

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Debolina Paul

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Mar 22, 2024, 11:13:51 AM3/22/24
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I am trying to simulate first excited state (S1) trajectory of a small molecule and I want to get the geometry (coordinate) and electron density (for further post processing) of the ground and first excited state at each instant of time during simulation. When I am running NewtonX for the first excited state, it gives the geometry (coordinate) of first excited state (in the RESULTS directory of the particular trajectory,TRAJX) but not the electron density or the gaussian log file at each instant of time for the excited state. during simulation I am not getting ground state geometry, electron density or the gaussian log files at each instant of time I am using gaussian09 calculator for it. It would be nice if I get the gaussian.out files for the ground and excited states during each time step. Please help me in obtaining it.
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