Thanks to visit codestin.com
Credit goes to github.com

Skip to content

Anselmoo/moplots

Repository files navigation

MOPlots

PyPI - Python Version

Note

MOPlots is a command line (CMD) tool, which allows you to use orca_plot in automated way to generate a series of plots for MOs for both alpha and beta spin channels.

Installation

Requires Python 3.7 or higher.

pip install moplots

and orca_plot from ORCA has to be in your PATH.

Usage

moplots --help

Example

moplots  test.gbw -s both -m0 1 -m1 18 -o cube

By executing the above command, you will get a series of cube files for MOs from 1 to 18 for both alpha and beta spin channels.

License

The code is licensed under the MIT.

Further reading

ORCA tutorials

About

Molecular Orbital Plots as Batch Series for ORCA

Resources

License

Stars

Watchers

Forks

Contributors 3

  •  
  •  
  •  

Languages