Parser for Excited State calculations using Gaussian 09/16, ORCA, and ADF:
| Progam | spin-free | spin-orbit |
|---|---|---|
| G09/G16 | --gaussian-out* |
|
| ORCA 4 | --orca-out |
--orca-soc |
| ORCA 5 | --orca-out |
--orca5-soc |
| ADF | --adf-out |
--adf-soc |
* for Gaussian files there exists a mutually exclusive --gaussian-singlet-triplet command, which reaplces all oscillator strengths with an arbitrary value of 0.1 to make them visible
Spectrify is written to generate broadened spectra from calculated excitation energies and oscillator strengths like the Gaussian whitepaper https://gaussian.com/uvvisplot/ and the cited paper (DOI: 10.1002/chir.20733) suggests.
The current output is only a matplotlib/pyplot spectrum that is saved if wished. However, there are many ways to modify the spectrum including custom colors and line styles as available in matplotlib.
When I updated to python 3.9, the adjustText library failed to place the labels correctly. My workaround is to setup a conda environment with python 3.7. There it works as expected.
Have a look into the help menu to find the options:
./spectrify -h