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molecular-orbitals

Here are 4 public repositories matching this topic...

ifilot / pydft

Python-based localized-orbital Density Functional Theory code for educational purposes.

density-functional-theory computational-chemistry quantum-chemistry gaussian-type-orbitals molecular-orbitals

Updated Dec 30, 2025
Python

manassharma07 / PyFock-GUI

A streamlit web application for running PyFock interactively on the web or your own PC.

gui dft density-functional-theory quantum-chemistry numba pyscf molecular-orbitals electronic-structure-theory pyfock density-cube

Updated Jan 13, 2026
Python

zfekete2 / 10.1080-00268970701598089

Supplementary material for DOI:10.1080/00268970701598089

quantum-chemistry spectra semiempirical-methods harmonic-analysis vibrational-spectra vibrational-frequencies semiempirical-parametrization molecular-orbitals mndo

Updated Jun 16, 2023
Awk

addhiee / PyFock-GUI

🖥️ Explore interactive DFT calculations in your browser with PyFock-GUI, a fast Python interface that combines ease of use and powerful performance.

gui dft density-functional-theory quantum-chemistry numba pyscf molecular-orbitals electronic-structure-theory pyfock density-cube

Updated Feb 4, 2026
Python

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