Why would CCSD and FCI give the same PES? Would you expect this result if the same calculations were performed on the water molecule? Hint: The CCSD methods includes only single and double electron excitations, whereas full CI (FCI) accounts for electron excitations from all electrons simultaneously and therefore finds the true solution of the Schrödinger equation
Why would CCSD and FCI give the same PES? Would you expect this result if the same calculations were performed on the water molecule? Hint: The CCSD methods includes only single and double electron excitations, whereas full CI (FCI) accounts for electron excitations from all electrons simultaneously and therefore finds the true solution of the Schrödinger equation
Chemistry
10th Edition
ISBN:9781305957404
Author:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste
Publisher:Steven S. Zumdahl, Susan A. Zumdahl, Donald J. DeCoste
Chapter1: Chemical Foundations
Section: Chapter Questions
Problem 1RQ: Define and explain the differences between the following terms. a. law and theory b. theory and...
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Why would CCSD and FCI give the same PES? Would you expect this result if the same calculations were performed on the water molecule? Hint: The CCSD methods includes only single and double electron excitations, whereas full CI (FCI) accounts for electron excitations from all electrons simultaneously and therefore finds the true solution of the Schrödinger equation.
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