version 1.0
Vsevolod D. Dergachev, Sergey A. Varganov; University of Nevada, Reno
Liviu F. Chibotaru; Katholieke Universiteit Leuven
pyVibLum calculates the vibronic structure of the lanthanide emission coupled to molecular vibrations and predicts the electron-vibrational coupling strengths for specific vibrations.
User manual can be found in documentation. Calculation examples are provided.
pyVibLum requires Python 3. We recommend Conda installation to include NumPy and SciPy dependencies.
First, create and/or activate your 'MyEnv' conda environment:
% conda create -n MyEnv python=3.6 % conda activate MyEnv
Second, install pyVibLum using pip. In the top directory, execute
% python -m pip install .
Now, pyVibLum is installed and accessible in the 'MyEnv' environment. To use pyVibLum, activating this environment is necessary.
To deactive conda's environment:
% conda deactivate
For more information, see documentation.
Run pyVibLum using a Python scipt (examples/start.py):
% python start.py > myoutfile.out 2>&1
If you use this code, please cite:
J. Phys. Chem. Lett. 2025, 16, 2309-2313 10.1021/acs.jpclett.4c03531
UserManual1.0.pdf