Problem in getting ground state geometry coordinates for each time step of a system in 1st excited state
48 views
Skip to first unread message
Debolina Paul
unread,
Mar 22, 2024, 11:13:51 AM3/22/24
Reply to author
Sign in to reply to author
Forward
Sign in to forward
Delete
You do not have permission to delete messages in this group
Copy link
Report message
Show original message
Either email addresses are anonymous for this group or you need the view member email addresses permission to view the original message
to Newton-X
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.