GQCConstraints 1.0.0

This library build on GQCP provides easy to work with utilities in order to perform constrained quantum chemical calculations.

GQCConstraints

GQCConstraints or GQCC for short is a python library, based on GQCP, that can be used to run several constrained quantum chemical calculations.

Constraint and symmetries are closely related and as such, applying different kind of constraints on quantum chemical calculations can lead to some very interesting insights.

Getting started

In order to get started you first of all need a working GQCP docker container.

First install Docker. Then pull our GQCP image to the infrastructure in question

docker pull gqcg/gqcp

Next, on top of this installation you can install GQCConstraints

pip install GQCConstraints

Documentation

The latest documentation on the API's of GQCC can be downloaded from the Github Actions page. The .pdf file is automatically generated and saved as an artifact.

Reasearch

GQCC is a research tool first and foremost. And research for which this library is used can be found here:

• Constraining chemical wavefunctions
• Constrained entanglement
• Constrained NOCI
• Fukui Hubbard
• Spin contamination constraints