Molecular properties from the explicitly connected expressions of the response functions within the coupled-cluster theory
NEW ELECTRON CORRELATION METHODS AND THEIR APPLICATIONS, AND USE OF ATOMIC ORBITALS WITH EXPONENTIAL ASYMPTOTES(2021)
摘要
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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关键词
molecular properties,response functions,coupled-cluster
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