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OpenClaw Skills & Use Case Index

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Skills tagged: ab initio

Browse skills that share this tag.

  • pyscf-quantum-chem - PySCF Quantum Chemistry Calculations
    chemistryquantum chemistryPySCFDFT

    ★ 34 · Updated 2026-10-08

    Run HF/DFT, MP2, and CCSD(T) calculations, optimize geometries, select basis sets, and analyze molecular orbitals with PySCF.

    ⚙ Run Hartree-Fock calculations⚙ Run DFT calculations⚙ Optimize molecular geometries