A Python 3 script for (hassle-free) extraction of state informations from ORCA output files. Selection of states and threshold based printing is possible.

re

Start the script with:

python3 orca-st.py filename

it will show the table in the console. The table will probably exceed the size of your console window and the table might therefore look unfamiliar.

Start the script with:

python3 orca-st.py filename > filename.md

it will save the table in markdown format.

Convert markdown to docx (install PANDOC first):

pandoc filename.md -o filename.docx

This will convert the markdown file to a docx file. Open it with your favorite word processor. Convert the file to even more formats such as HTML, PDF or TeX with PANDOC.

• filename , required: filename
• -s S1, S2, ... Sx , optional: process all or selected states (default is S = all)
• -t N, optional: set a threshold in %. Transitions below the threshold value will not be printed (default is N = 0)
• -nto, optional: process all or selected states for natural transition orbitals (NTO)

You can change the table header in the script (take care of the row size if necessary).

• The data are taken from the section "ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS".
• Only tested with "normal" outputs (including NTO) from TD-DFT calculations.
• Selected transitions that are below the threshold will not be printed in the table. This may result in empty cells.
• If NTO transitions are present int the output file and NTO transitions should be printed, use the -nto keyword. Otherwise, do not use the -nto keyword.
• The script used two unicode characters, namely "⁻¹". Please have a look at the script if you experience any issues. The easiest solution is to replace "⁻¹" with the ascii characters "-1".