This area contains Jupyter Notebooks written on the topics of processing output txt files. Those output files originate from a wide variety of computational chemistry runs, notably from the Natural Bond Orbital (NBO) analysis of molecular properties.
To copy notebooks and associated files to your computer, either:
- Clone the repository to your computer ("Clone in Desktop")
- Download ZIP package file and unpack
Move all files into your IPython Notebook directory. On Windows system, it is at:
C:\Users\USER_ACCOUNT\Documents\IPython Notebooks
The web version of a notebook is at:
https://github.com/marpat/blog/blob/master/Dipoles_quad_all_Jupyter.ipynb