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molecular-orbitals

Here are 2 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 Jan 28, 2025
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

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