Molecular Orbital Plots as Batch Series for ORCA
Project description
MOPlots
[!INFO] MOPlots is a command line (CMD) tool, which allows you to use
orca_plotin automated way to generate a series of plots for MOs for bothalphaandbetaspin 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
alphaandbetaspin channels.
License
The code is licensed under the MIT.
Further reading
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