vibeqc

Project information

vibe-qc is a Python + C++17 electronic-structure code. The molecular stack — Hartree-Fock, density-functional theory, Møller-Plesset theory, analytic gradients, D3(BJ) dispersion — is validated against PySCF to machine precision. The periodic stack delivers 1D / 2D / 3D Hartree-Fock and Kohn-Sham DFT with Monkhorst-Pack k-meshes, Ewald-summed Madelung, band structure and density of states, and is growing toward CRYSTAL-style crystalline-orbital calculations at full-SCF accuracy.

quantum-chem...

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Created on

April 16, 2026

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