https://github.com/stefabat/MolecularIntegrals

A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals
https://github.com/stefabat/MolecularIntegrals

Last synced: 3 months ago
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A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals

• Host: GitHub
• URL: https://github.com/stefabat/MolecularIntegrals
• Owner: stefabat
• License: gpl-3.0
• Created: 2019-06-14T13:02:29.000Z (over 5 years ago)
• Default Branch: master
• Last Pushed: 2021-07-04T16:51:22.000Z (over 3 years ago)
• Last Synced: 2024-06-29T13:32:07.597Z (5 months ago)
• Language: HTML
• Size: 109 KB
• Stars: 9
• Watchers: 0
• Forks: 1
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# Molecular Integrals

A step-by-step tutorial to code up the McMurchie-Davidson scheme to compute molecular integrals.

In the `tutorial` folder you can find the step-by-step guide as a Jupyter notebook, while in the `src` folder there is an *almost* one-to-one copy of the code parts only such that the program can be actually used in practice.

The code is written in a very clear, concise and neat way, at the price of being extremely slow.

There is a perfect analogy between equations and concepts: nothing is obscure!