# Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions.

@article{Toulouse2011ClosedshellRC, title={Closed-shell ring coupled cluster doubles theory with range separation applied on weak intermolecular interactions.}, author={Julien Toulouse and Wuming Zhu and Andreas Savin and Georg Jansen and J{\'a}nos G. {\'A}ngy{\'a}n}, journal={The Journal of chemical physics}, year={2011}, volume={135 8}, pages={ 084119 } }

We explore different variants of the random phase approximation to the correlation energy derived from closed-shell ring-diagram approximations to coupled cluster doubles theory. We implement these variants in range-separated density-functional theory, i.e., by combining the long-range random phase approximations with short-range density-functional approximations. We perform tests on the rare-gas dimers He(2), Ne(2), and Ar(2), and on the weakly interacting molecular complexes of the S22 set of…

## 84 Citations

Range-separated double-hybrid density-functional theory with coupled-cluster and random-phase approximations.

- ChemistryThe Journal of chemical physics
- 2019

It is found that the addition of a fraction of short-range electron-electron interaction in the wave-function part of the calculation is globally beneficial for the RSDH scheme involving a variant of the RPA with exchange terms.

Spin-unrestricted random-phase approximation with range separation: Benchmark on atomization energies and reaction barrier heights.

- ChemistryThe Journal of chemical physics
- 2015

This work confirms range-separated RPAx-SO2 as a promising method for general chemical applications and shows that range separation greatly improves the accuracy of all RPA variants for these properties.

Explicitly-correlated ring-coupled-cluster-doubles theory: Including exchange for computations on closed-shell systems

- Chemistry
- 2016

Range-separated double-hybrid density-functional theory applied to periodic systems.

- ChemistryThe Journal of chemical physics
- 2015

These range-separated double hybrids provide a good accuracy for binding energies using basis sets of moderate sizes such as cc-pVDZ and aug-cc-pVBZ and a reasonable choice for solids.

Explicitly correlated ring-coupled-cluster-doubles theory.

- ChemistryThe Journal of chemical physics
- 2015

An explicitly correlated approach to the random-phase approximation is presented, based on the direct ring-coupled-cluster-doubles ansatz, which overcomes the problem of slow basis-set convergence, inherent to therandom- phase approximation.

Long-range-corrected hybrids using a range-separated Perdew-Burke-Ernzerhof functional and random phase approximation correlation.

- ChemistryThe Journal of chemical physics
- 2011

We build on methods combining a short-range density functional approximation with a long-range random phase approximation [B. G. Janesko, T. M. Henderson, and G. E. Scuseria, J. Chem. Phys. 130,…

A general range-separated double-hybrid density-functional theory.

- ChemistryThe Journal of chemical physics
- 2018

The RSDH scheme represents a new family of double hybrids with minimal empiricism which could be useful for general chemical applications and to provide atomization energies, reaction barrier heights, and weak intermolecular interactions globally more accurate or comparable to range- separated MP2 or standard MP2.

Coupled cluster channels in the homogeneous electron gas.

- PhysicsThe Journal of chemical physics
- 2014

Numerical evidence is presented which shows that methods based on this renormalisation have convergent energies in the thermodynamic limit including mosaic-only CCD, which is just a renormalised MP2, which all other methods including only a single channel appear to yield divergent energies.

Range-Separated Density-Functional Theory in Combination with the Random Phase Approximation: An Accuracy Benchmark.

- ChemistryJournal of chemical theory and computation
- 2020

The results show that range-separated RPA performs stably over the broad range of molecular chemistry included in the GMTKN55 set and shows a faster basis set convergence compared to standard full-range RPA making it a promising applicable approach with only one empirical parameter.

Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer.

- Chemistry, PhysicsJournal of chemical theory and computation
- 2013

A stochastic search methodology on the basis of dispersion-augmented density functional theory aimed at finding low energy isomers of the phenylacetylene dimer as well as methane and benzene dimers finds that binding energies from long-range corrected functional combined with the local response dispersion correction yields binding energies that are within 1 kJ mol(-1) of the CCSD(T)/CBS results for both π-stacked and CH···π structures.

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