“Know how to solve every problem that has been solved.” “What I cannot create, I do not understand.” — Richard Feynman

Full CI: the exact answer in a basis

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Lesson 23 of 24 standard ~4 min

Hartree-Fock uses one determinant and misses correlation. Full Configuration Interaction (FCI) uses all of them — every way to distribute the electrons among the orbitals — combined as |Ψ⟩ = Σ c_I |Φ_I⟩.

Finding the coefficients is a single (very large) matrix diagonalization Hc = Ec, and the lowest eigenvalue is the exact energy within the basis. FCI recovers every bit of correlation the basis can hold — but the determinant count explodes combinatorially, so it is confined to small systems and serves as the benchmark everything else is judged against.

standardMultiple choice

What is the Full Configuration Interaction (FCI) wavefunction?