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Coupled Cluster Theory

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Coupled Cluster theory is one of the most important post Hartree-Fock methods which is routinely used by electronic structure theorists. In this paper, the motivation behind the Coupled Cluster theory has been discussed. And various aspectes of CC have also been explored in this paper. As a form of practical application, we will see how CCSD performs in determining the molecular Ionization energies and electron affinities compared to a lower level of theory (i.e. HF) and DFT. This worksheet uses the Maple Quantum Chemistry Toolbox.

Application Details

Publish Date: March 16, 2022
Created In: Maple 2021
Language: English
This application is in the following Collection:

Quantum Chemistry Toolbox

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quantum-mechanics quantum-chemistry chemistry physics

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