Let be the fraction of the basis-set correlation energy obtained by a CI-SD calculation on a

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Let γ be the fraction of the basis-set correlation energy obtained by a CI-SD calculation on a molecule with n electrons. Sasaki showed that an approximate equation satisfied by γ is γ-1 - 1 = 1/2 βγn - β, where β is a quantity whose value is typically 0.015 to 0.03 for molecules consisting of first-row atoms. For such molecules, use this equation to estimate the percent of the basis-set correlation energy obtained by CI-SD calculations for n = 20, 50, 100, and 200.
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Quantum Chemistry

ISBN: 978-0321803450

7th edition

Authors: Ira N. Levine

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