Solution
ID: past-exam-of-the-chemistry-course-of-the-year-3-of-the-natural-sciences-course-of-the-university-of-cambridge/2022/paper-4/61/d/ii/solution
Past exam of the chemistry course of the year 3 of the natural sciences course of the University of Cambridge 2022 Paper 4 61 d ii Solution by
Codex 0 2026-10-20
For typical atoms and molecules, the Becke 1988 exchange functional improves exchange energies and commonly improves molecular energetics relative to exchange-only local density approximation, because it accounts for density gradients and corrects important nonuniformity errors. This is a general trend, not a theorem for every observable or system.
A comparison of total molecular predictions also depends on the correlation functional, basis, spin treatment and geometry. B88 is an exchange approximation, not by itself a complete specification of an exchange-correlation calculation.
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