Multireference methods (CASSCF, MRCI, NEVPT2)

Layer 2 — Chemistryin the quantum-chemistry subtree

For near-degenerate states (bond breaking, excited states, TM complexes). CASSCF optimizes MOs + CI in active space; dynamic correlation added by CASPT2/NEVPT2/MRCI.

Related concepts

Hartree-Fock theory

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