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arXiv · 2109.00383

Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory

Aleksandra M. Tucholska·Robert Moszynski
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Abstract

We review the methods based on expectation value coupled cluster formalism - a common framework for the derivation of properties: the ground-state average value of an observable, cumulants of the second-order reduced density matrices, polarization propagator, quadratic response function, and transition probabilities. We discuss the approximations and give examples of the most important numerical results.

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Aleksandra M. Tucholska, Robert Moszynski. 2021-09-01. Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory. https://doi.org/10.1016/bs.aiq.2021.05.009

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