UVeh-Vis is a python package designed for plotting UV-Vis spectra from Quantum Chemistry calculations (Qchem 5.x, Gaussian 16 and Orca supported). This tool operates by entry the relevant file(s), specifying the initial and final wavelength, and providing the standard deviation.
Clone the repository:
$ git clone https://github.com/joaquinbarroso/UVeh-Vis.gitThis will featch the entire repository called UVeh-Vis. By default it checks out the main branch.
- Python 3
- Matplotlib
- pip (Python 3)
- pandas
- numpy
These libraries are asked to be installed while running the setup code
Please cite as:
Emanuel Contreras-Cuevas, Humberto Estrada-Lara, Joaquín Barroso-Flores, "UVeh-Vis: a python tool for plotting UV-Vis spectra from excited states calculations" (2023) Git Hub https://github.com/joaquinbarroso/UVeh-Vis
After getting the source code:
- Run
$ make- Exit terminal
- Open a new terminal and type
$ UVeh-Vis -h- Start using it
Note
Plot labels and title can be modified in Matplotlib GUI after plotting.