molecular-orbital

Here are 4 public repositories matching this topic...

ifilot / pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations

computational-chemistry quantum-chemistry hartree-fock molecular-orbital-theory molecular-integrals molecular-orbital gaussian-type-orbitals

Updated Nov 21, 2024
Python

hits-ccc / MAOC

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This repository was created to provide code and data to support the article "Matrix of Orthogonalised Atomic Orbital Coefficients Representation for Radicals and Ions."

quantum-chemistry quantum-machine-learning molecular-representation molecular-orbital maoc

Updated Jul 15, 2023
Jupyter Notebook

osscar-org / jupyterlab-cube

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A cube file renderer for the JupyterLab.

quantum-chemistry jupyterlab jupyterlab-extension gaussian-cube-files molecular-orbital

Updated Feb 15, 2023
TypeScript

markoraidlo / Blender-molecular-visualizations

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Blender add-on for visualizations of molecular systems and orbitals.

python blender molecular-visualization molecular-orbital

Updated Dec 14, 2022
Python

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molecular-orbital

Here are 4 public repositories matching this topic...

ifilot / pyqint

hits-ccc / MAOC

osscar-org / jupyterlab-cube

markoraidlo / Blender-molecular-visualizations

Improve this page

Add this topic to your repo