https://github.com/berquist/intro_to_molecular_properties

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Host: GitHub
Owner: berquist
License: cc-by-sa-4.0
Language: TeX
Default Branch: master
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Created about 8 years ago · Last pushed over 7 years ago

https://github.com/berquist/intro_to_molecular_properties/blob/master/

# An Introduction to Molecular Response Properties

The goal of this introduction is not to replace other resources, several of which are touched upon in the document, but to "glue" them together in a way that makes sense to me as someone who has implemented these methods, and was unsatisfied with

This is extracted, adapted, and extended from the first chapter of my [doctoral dissertation](https://github.com/berquist/dissertation) and a [preprint](https://doi.org/10.26434/chemrxiv.5773968.v1) on non-orthogonal linear response.

Many methods discussed here are implemented in [`pyresponse`](https://github.com/berquist/pyresponse), [`libresponse`](https://github.com/berquist/libresponse), or the [Psi4NumPy](https://github.com/psi4/psi4numpy/) project.

Owner

Name: Eric Berquist
Login: berquist
Kind: user
Location: Boston, MA
Company: Sandia National Laboratories

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