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n-butane

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qclairvoyance / n-butane-pes-scans

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Repository for performing a potential energy surface (PES) scan of n-butane using various quantum chemistry packages (CP2K, GAMESS, NWChem, Orca, Psi4, PySCF). Includes input setups, automation scripts, and analysis of dihedral energy profile of n-butane molecule.

reproducible-research density-functional-theory nwchem computational-chemistry scientific-computing quantum-chemistry orca ab-initio cp2k hartree-fock conformational-analysis electronic-structure gamess psi4 pyscf potential-energy-surface n-butane
  • Updated Jul 9, 2025
  • Python

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