Abstract
AbstractThe basis‐set convergence of singlet and triplet pair energies of coupled‐cluster theory including single and double excitations is accelerated by means of extrapolations based on the distinct convergence behaviors of these pairs. The new extrapolation procedure predicts a nonrelativistic Born–Oppenheimer inversion barrier of 1767±12 cm−1 for NH3. An effective one‐dimensional, vibrationally averaged barrier of 2021±20 cm−1 is obtained when relativistic effects (+20 cm−1), Born–Oppenheimer diagonal corrections (−10 cm−1), and zero‐point vibrations (+244 cm−1) are accounted for. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1306–1314, 2001
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