LeoX 0.9.0

Spectrum simulations with TD(A)-DFT

# LeoX - Light emission and exciton diffusion in organic molecules

A package for absorption and fluorescence spectrum simulations using the nuclear ensemble method along with TD(A)-DFT. Estimation of singlet exciton properties (Förster radius, lifetime, diffusion length). Long-range separation parameter tuning. Stochastic conformational search. Interfaces with the Gaussian (09 or 16) package.

Table of Contents

• Cite as:
• What does this program do?
• What is necessary to use it?
• How to install it?

Cite as:

de Sousa, L. E., Bueno, F. T., e Silva, G. M., da Silva Filho, D. A., & de Oliveira Neto, P. H. (2019). Fast predictions of exciton diffusion length in organic materials. Journal of Materials Chemistry C, 7(14), 4066-4071.

What does this program do?

1. Spectrum simulation (DEPRECATED - USE NEMO INSTEAD):
   • Calculates Absorption and Fluorescence spectrum simulations using TD(A)-DFT.
   • Calculations include vibrational contributions to the spectra.
   • Optionally, they may also include solvent effects either by PCM or by a state specific solvation model.
2. Exciton properties (DEPRECATED - USE NEMO INSTEAD):
   • Calculates Förster radius for transfers between two molecules of equal or different type.
   • Calculates fluorescence lifetimes.
   • Calculates singlet exciton diffusion lengths.
3. Conformational Search:
   • Runs a stochastic coformational search algorithm. See Tutorial
4. Extra features:
   • Tunes the w parameter of long-range separated functionals.
   • Extracts last geometry from Gaussian log file.

What is necessary to use it?

• The program requires that the Gaussian quantum chemistry software (G09 or G16) be installed, as it interfaces with it.

How to install it?

The easiest way to install is to use pip:

pip install LeoX

This will install the latest released version.

To install the version with the latest commit, run:

pip install git+https://github.com/LeonardoESousa/LeoX

Alternatively, clone the repository to your computer.

git clone https://github.com/LeonardoESousa/LeoX

A new folder named LeoX will appear. Move to this folder and install using pip:

cd LeoX
pip install .

Once installed, you should be able to run the program from any folder in your computer by just using the lx command.

How to use it?

See Tutorial for conformational search.