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(Hassle-free) extraction of state informations fromORCAoutput files. Threshold based printing is possible.

Don't like Go? Try thePython Edition!

Start the script with:

go run orca-st.go -f filename

or build an executable first with:

go build orca-st.go

and start with:

orca-st(.exe) -f filename

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

Start the script with:

go run orca-st.go -f filename > filename.md

or

orca-st(.exe) -f filename > filename.md

it will save the table in markdown format.

Convert markdown to docx (installPANDOC first):

pandoc filename.md -o filename.docx

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

• -f filename, required: filename
• -tN, optional: set a threshold in %. Transitions below the threshold value will not be printed (default isN = 0)
• -nto, optional: process all or selected states for natural transition orbitals (NTO)
• -tr, optional: show 'Transition' in case of ORCA 6 output files

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 easiestsolution is to replace "⁻¹" with the ascii characters "-1".

See thePython edition.Differences:To open a file use-f filename.The-s option is not available in the Go edition.