Extracted Excited States

After the task completes, use ~/gaussian/tddft_lorentzian.py file-name-of-tddft-log or ~/gaussian/tddft_lorentzian.py file-name-of-tddft-log cutoff-wavenumber.

  • If not found excited states in the log file, the command will do nothing.
  • If the last excited states not reach 210 nm: The script will print out the last three excited states and ask you how many extra states you want to add. A new Gaussian input file named with “test_add.gjf” will be generated if the original input file is “test.gjf”. Then submit the new Gaussian input and process it again after it finishes.
  • If the last excited state is below 210 nm: Both commands will extract all excited states from the tddft log file, compute absorption spectrum and save the result to a file ending with “_uvvis.csv”. The first command will use all excited states to calculate absorption spectrum, while the second one will only use those no less than the cut off wavenumber. An example of use the command to compute absorption spectra using wavelength no less than 200 nm for all tddft logs in the current directory is: for i in *.log; do ~/gaussian/tddft_lorentzian.py $i 200; done.

Plot Absorption Spectrum

  1. Change the Python version: module load anaconda3_5.3. Then the environment will satisfy the requirement until next time you log in your account. This will not affect other python scripts.
  2. After having the uvvis csv file, you can plot it use ~/gaussian/tddft_plot.py file-name-of-uvvis-csv. Similarly, you can plot multiple spectra using for i in *uvvis.csv; do ~/gaussian/tddft_plot.py $i; done.