Quantum Chemistry

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4 domain-specific abstractions whose origin domain is Quantum Chemistry.

• Molecular Hamiltonian — The quantum operator representing the kinetic and Coulomb potential energies of a molecule's electrons and nuclei.
• N-electron valence state perturbation theory — A multireference perturbation theory adding dynamic correlation to a complete-active-space reference.
• Relativistic quantum chemistry — Compute molecular and elemental electronic structure with Hamiltonians that incorporate special relativity, capturing scalar-relativistic and spin–orbit effects that grow important for heavy nuclei.
• Slater–Condon rules — Rules reducing matrix elements of one- and two-body operators between Slater determinants to sums of one- and two-orbital integrals.