https://github.com/berquist/ipython_notebooks_for_qc

Jupyter notebooks for quantum chemistry.
https://github.com/berquist/ipython_notebooks_for_qc

Last synced: 5 months ago
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Jupyter notebooks for quantum chemistry.

• Host: GitHub
• URL: https://github.com/berquist/ipython_notebooks_for_qc
• Owner: berquist
• License: mpl-2.0
• Created: 2015-05-28T16:45:12.000Z (about 11 years ago)
• Default Branch: master
• Last Pushed: 2015-09-10T19:43:22.000Z (almost 11 years ago)
• Last Synced: 2025-10-27T19:41:02.595Z (8 months ago)
• Homepage:
• Size: 508 KB
• Stars: 1
• Watchers: 2
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.txt

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README

          
# Jupyter notebooks for quantum chemistry

Python is used quite a bit in quantum chemistry for analysis and even

[method development](http://rpmuller.github.io/), but there are few

resources for discovery. These are Jupyter notebooks that work through

examples of how Python is used in quantum chemistry.

If you're wondering what order these should be worked through, here's

the current assumed path:

* Reading QM outputs

* Using cclib

* Plotting

* Frequency Calculations

Currently, this is only tested using Python 3.4.

If there's something you'd like to see, send me a pull request or add an issue!

[![License](http://img.shields.io/badge/license-MPLv2.0-blue.svg?style=flat)](https://github.com/berquist/ipython_notebooks_for_qc/blob/master/LICENSE.txt)