moplots 0.1.2.post0

Molecular Orbital Plots as Batch Series for ORCA

MOPlots

[!INFO] 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