ArticleJournal of chemical theory and computation2023
Dispersion Energy from the Time-Independent Coupled-Cluster Polarization Propagator.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Efficient Calculation of the Dispersion Energy for Multireference Systems with Cholesky Decomposition: Application to Excited-State Interactions.The journal of physical chemistry letters · 2023Article
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Abstract
We present a new method of calculation of the dispersion energy in the second-order symmetry-adapted perturbation theory. Using the Longuet-Higgins integral and time-independent coupled-cluster response theory, one shows that the general expression for the dispersion energy can be written in terms of cluster amplitudes and the excitation operators σ, which can be obtained by solving a linear equation. We introduced an approximate scheme dubbed CCPP2(T) for the dispersion energy accurate to the second order of intramonomer correlation, which includes certain classes to be summed to infinity. Assessment of the accuracy of the CCPP2(T) dispersion energy against the FCI dispersion for He
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