orca_st

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

Annoyed with Python? Try the Go Edition!

External modules

re

Quick start

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.

Command-line options

• 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)
• -tr, optional: show 'Transition' in case of ORCA 6 output files

Code options

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

Remarks

• 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".

Examples

State	Energy (cm⁻¹)	Wavelength (nm)	fosc	Selected transitions
1	23979.9	417.0	0.010256887	54a -> 55a (92.2%)
2	31770.2	314.8	0.074054821	53a -> 55a (94.9%)
3	34195.7	292.4	0.009570330	52a -> 55a (92.5%)
4	34682.0	288.3	0.004586429	51a -> 55a (91.9%)
5	36920.0	270.9	0.015882129	50a -> 55a (89.0%)
12	46564.6	214.8	0.022945033	52a -> 56a (43.6%), 53a -> 58a (17.8%)
20	50438.7	198.3	0.011430245	50a -> 58a (45.2%), 52a -> 59a (24.0%)
25	53856.3	185.7	0.048902902	46a -> 55a (20.3%), 47a -> 55a (64.4%)

State	Energy (cm⁻¹)	Wavelength (nm)	fosc	Selected transitions (NTO)
20	50693.7	197.3	0.349127321	54a -> 55a (38.6%), 53a -> 56a (31.2%), 52a -> 57a (27.7%)
25	53666.2	186.3	0.001229720	54a -> 55a (62.0%), 53a -> 56a (29.7%)
30	55961.6	178.7	0.000789896	54a -> 55a (93.9%)